9874188
  -OEChem-08092309022D

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M  END
> <PUBCHEM_COMPOUND_CID>
9874188

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
14

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB+PAAAAAAAAAAAAAAAAAAAAWAAAAA8aMGCAAAAAFjBQAAAHgAACAAADHzxmAcyDoMABgCIAqBSAAICCAAkIAAIiAFOCMgfNzaGtRqvcWAn4BGeuYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_CAS_NAME>
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
(7<I>S</I>,9<I>S</I>)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2<I>S</I>,4<I>R</I>,6<I>S</I>,7<I>S</I>,9<I>R</I>,10<I>S</I>)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.0<SUP>2,7</SUP>]tridecan-4-yl]oxy]-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione

> <PUBCHEM_IUPAC_NAME>
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(7S,9S)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-7H-tetracene-5,12-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(7S,9S)-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C32H35NO13/c1-13-29-16(33-7-8-43-31(42-3)30(33)46-29)9-20(44-13)45-18-11-32(40,19(35)12-34)10-15-22(18)28(39)24-23(26(15)37)25(36)14-5-4-6-17(41-2)21(14)27(24)38/h4-6,13,16,18,20,29-31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20-,29+,30+,31-,32-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SLURUCSFDHKXFR-WWMWMSKMSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
641.21084017

> <PUBCHEM_MOLECULAR_FORMULA>
C32H35NO13

> <PUBCHEM_MOLECULAR_WEIGHT>
641.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCOC(C7O2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCO[C@@H]([C@H]7O2)OC

> <PUBCHEM_CACTVS_TPSA>
191

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
641.21084017

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
46

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
81

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  47  6
16  48  6
17  49  5
19  25  5
28  30  8
28  31  8
20  3  6
24  3  6
30  33  8
31  34  8
33  35  8
34  35  8
40  41  8
40  42  8
41  43  8
42  44  8
43  45  8
44  45  8
22  5  5
27  6  6

$$$$
