42890
  -OEChem-08092309012D

 63 67  0     1  0  0  0  0  0999 V2000
    6.0010   -0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925   -3.4096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3748   -0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8058   -4.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    2.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2616    0.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.9839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7791   -2.5359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8711   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6710   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7711   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6429   -0.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1350   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -1.9840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4030   -0.9839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7596    0.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2924   -3.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5031   -0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4915    0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2923   -3.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    2.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3956    1.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4835    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3916    2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4543    3.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3333    2.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3833    4.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3291    3.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8683   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598   -1.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6643   -2.6101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8957   -2.5756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788   -1.8753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471   -2.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.8763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6726   -3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269   -1.0209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.7940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3018   -3.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9122   -3.3692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2827   -2.7588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    1.6432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820   -1.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9103    4.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8702    2.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3737    4.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8636    4.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 17  1  1  1  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
 12  3  1  6  0  0  0
  3 48  1  0  0  0  0
 20  4  1  6  0  0  0
  4 57  1  0  0  0  0
  5 22  1  0  0  0  0
  5 58  1  0  0  0  0
  6 24  1  0  0  0  0
  6 59  1  0  0  0  0
  7 23  2  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 19 10  1  6  0  0  0
 10 52  1  0  0  0  0
 10 53  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 21 27  1  6  0  0  0
 21 47  1  0  0  0  0
 22 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  1  0  0  0  0
 34 61  1  0  0  0  0
 35 36  2  0  0  0  0
 35 62  1  0  0  0  0
 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42890

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
912

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6PAAAAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADBQAAAHgAQCAAADHzxmAcyDoBABgCIAqBSAAICAAAkIAAIiIFECMgbNzaCtRqicUAn8BEPuYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>S</I>,9<I>S</I>)-9-acetyl-7-[(2<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione

> <PUBCHEM_IUPAC_NAME>
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XDXDZDZNSLXDNA-TZNDIEGXSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
497.16858144

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27NO9

> <PUBCHEM_MOLECULAR_WEIGHT>
497.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.16858144

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
54

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  1  6
17  1  5
19  10  6
15  16  8
15  22  8
16  24  8
21  27  6
22  25  8
24  26  8
25  26  8
12  3  6
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
20  4  6

$$$$
