(2S,3S,10R,13R,14S,17S)-3-[(E)-4-(4-hydroxyphenyl)-2-oxidanylidene-but-3-enyl]-10,13-dimethyl-17-[(2S,3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-2,14-bis(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Systemtic Name: (2S,3S,10R,13R,14S,17S)-3-[(E)-4-(4-hydroxyphenyl)-2-oxidanylidene-but-3-enyl]-10,13-dimethyl-17-[(2S,3R)-6-methyl-2,3,6-tris(oxidanyl)heptan-2-yl]-2,14-bis(oxidanyl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one Openeye Name: (2S,3S,10R,13R,14S,17S)-2,14-dihydroxy-3-[(E)-4-(4-hydroxyphenyl)-2-oxo-but-3-enyl]-10,13-dimethyl-17-[(1S,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one CAS Name: (2S,3S,10R,13R,14S,17S)-2,14-dihydroxy-3-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one IUPAC Name: (2S,3S,10R,13R,14S,17S)-2,14-dihydroxy-3-[(E)-4-(4-hydroxyphenyl)-2-oxobut-3-enyl]-10,13-dimethyl-17-[(2S,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one Traditional Name: (2S,3S,10R,13R,14S,17S)-2,14-dihydroxy-3-[(E)-4-(4-hydroxyphenyl)-2-keto-but-3-enyl]-10,13-dimethyl-17-[(1S,2R)-1,2,5-trihydroxy-1,5-dimethyl-hexyl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one Formula: C37H52O8 MolecularWeight: 624.80398

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(=CC(=O)C4C3(CC(C(C4)CC(=O)C=CC5=CC=C(C=C5)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O

Isomeric SMILES

C[C@]12CCC3C(=CC(=O)C4[C@@]3(C[C@@H]([C@@H](C4)CC(=O)/C=C/C5=CC=C(C=C5)O)O)C)[C@@]1(CC[C@@H]2[C@@](C)([C@@H](CCC(C)(C)O)O)O)O

InChI

InChI=1S/C37H52O8/c1-33(2,43)15-14-32(42)36(5,44)31-13-17-37(45)27-20-29(40)28-19-23(18-25(39)11-8-22-6-9-24(38)10-7-22)30(41)21-34(28,3)26(27)12-16-35(31,37)4/h6-11,20,23,26,28,30-32,38,41-45H,12-19,21H2,1-5H3/b11-8+/t23-,26?,28?,30+,31+,32-,34-,35-,36+,37-/m1/s1