15558252
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
15558252

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
1410

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB8PAAAAAAAAAAAAAAAAAAAAYIAAAA0aNECAAAAAGDAAAAAGgAACAAAD1SwgAMCCAAABgCIAiDSCAAAAAAgAAAACAAAAEgRFAIAIQAiUAAFgAAPIQPA4PwPgAAAAAAAAADAAAYAADAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[(3S,5R,8S,9S,10R,13R,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2R,4S,5R,6R)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[(3S,5R,8S,9S,10R,13R,14S,17S)-3-[[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-5-[[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-4-hydroxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(3<I>S</I>,5<I>R</I>,8<I>S</I>,9<I>S</I>,10<I>R</I>,13<I>R</I>,14<I>S</I>,17<I>S</I>)-3-[(2<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-[(2<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-5-[(2<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2<I>H</I>-furan-5-one

>  <PUBCHEM_IUPAC_NAME>
3-[(3S,5R,8S,9S,10R,13R,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2R,4S,5R,6R)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(3S,5R,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-3-[(2R,4S,5R,6R)-6-methyl-5-[(2R,4S,5R,6R)-6-methyl-5-[(2R,4S,5R,6R)-6-methyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-14-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[(3S,5R,8S,9S,10R,13R,14S,17S)-3-[(2R,4S,5R,6R)-5-[(2R,4S,5R,6R)-5-[(2R,4S,5R,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26+,27+,28+,29+,30+,31+,33+,34-,35-,36+,37+,38+,39-,40-,41+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
WDJUZGPOPHTGOT-CJCOGRRXSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
764.434692

>  <PUBCHEM_MOLECULAR_FORMULA>
C41H64O13

>  <PUBCHEM_MOLECULAR_WEIGHT>
764.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1[C@@H]([C@H](C[C@H](O1)O[C@H]2[C@H](O[C@@H](C[C@@H]2O)O[C@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@@]5([C@@H](C4)CC[C@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O

>  <PUBCHEM_CACTVS_TPSA>
183

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
764.434692

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
54

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
20

>  <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>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
14  1  5
45  10  6
51  12  5
53  13  6
15  55  6
16  56  6
17  29  5
18  30  6
19  57  5
32  2  5
36  2  5
22  33  6
40  42  5
46  48  5
52  54  6
39  6  6
41  7  5
43  7  6
47  9  5
49  9  5

$$$$
