Cytorhodin S
     RDKit          2D

 67 75  0  0  1  0  0  0  0  0999 V2000
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M  END
>  <s_m_entry_id>  (1) 
62

>  <s_m_entry_name>  (1) 
Cytorhodin S.1

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

>  <s_m_Source_Path>  (1) 
D:\Downloads\ADC_temp

>  <s_m_Source_File>  (1) 
Cytorhodin S.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <PUBCHEM_COMPOUND_CID>  (1) 
24201964

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
1810

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
19

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
9

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB/PgAAAAAAAAAAAAAAAAAAAAAAAAA0aNGiQAAAAADRQAAAHgAACAAADHzxmAcyDoMABgCIAqBSAAICAAAkIAAIiAFOCMgbNzaCtR6ncUAn4BEfuYfL7PzOwQADAAAYAADCAAYQADCAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
(7S,9R,10R)-7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyl-tetrahydropyran-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

>  <PUBCHEM_IUPAC_CAS_NAME>  (1) 
(7S,9R,10R)-7-[[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyl-2-oxanyl]oxy]-10-[[4-(dimethylamino)-5-hydroxy-6-methyl-2-oxanyl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

>  <PUBCHEM_IUPAC_NAME_MARKUP>  (1) 
(7<I>S</I>,9<I>R</I>,10<I>R</I>)-7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0<SUP>3,8</SUP>]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7<I>H</I>-tetracene-5,12-dione

>  <PUBCHEM_IUPAC_NAME>  (1) 
(7S,9R,10R)-7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-10-[4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>  (1) 
(7S,9R,10R)-7-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxidanylidene-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyl-oxan-2-yl]oxy-10-[4-(dimethylamino)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrakis(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>  (1) 
(7S,9R,10R)-10-[4-(dimethylamino)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-7-[4-(dimethylamino)-5-[(6-keto-5,14-dimethyl-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-quinone

>  <PUBCHEM_IUPAC_INCHI>  (1) 
InChI=1S/C48H64N2O17/c1-10-48(58)18-30(64-31-15-25(50(8)9)44(21(4)60-31)65-33-17-28-45(22(5)61-33)67-47-29(63-28)16-27(52)19(2)62-47)35-38(46(48)66-32-14-24(49(6)7)39(53)20(3)59-32)43(57)36-37(42(35)56)41(55)34-23(40(36)54)12-11-13-26(34)51/h11-13,19-22,24-25,28-33,39,44-47,51,53,56-58H,10,14-18H2,1-9H3/t19?,20?,21?,22?,24?,25?,28?,29?,30-,31?,32?,33?,39?,44?,45?,46+,47?,48+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>  (1) 
JXVAMODRWBNUSF-ARKDLYCXSA-N

>  <PUBCHEM_XLOGP3_AA>  (1) 
3.4

>  <PUBCHEM_EXACT_MASS>  (1) 
940.42049858

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C48H64N2O17

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
CCC1(CC(C2=C(C1OC3CC(C(C(O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)OC6CC(C(C(O6)C)OC7CC8C(C(O7)C)OC9C(O8)CC(=O)C(O9)C)N(C)C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>  (1) 
CC[C@]1(C[C@@H](C2=C([C@H]1OC3CC(C(C(O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)OC6CC(C(C(O6)C)OC7CC8C(C(O7)C)OC9C(O8)CC(=O)C(O9)C)N(C)C)O

>  <PUBCHEM_CACTVS_TPSA>  (1) 
242

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
940.42049858

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
67

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
3

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
15

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
-1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
23  1  6
31  1  3
38  10  3
45  13  3
25  18  3
41  19  3
24  2  3
34  2  3
26  33  3
28  29  8
28  42  8
29  43  8
21  3  5
39  3  3
32  46  3
36  50  3
37  44  3
42  48  8
43  49  8
47  58  3
48  49  8
52  59  3
60  61  8
60  64  8
61  65  8
64  66  8
65  67  8
66  67  8
27  7  3
20  8  6

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
941

$$$$
