(7S,8S,9S,10R,13R,14S,16R,17R)-2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-2,6-bis(oxidanyl)-3-oxidanylidene-heptan-2-yl]-7,16-bis(oxidanyl)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

Systemtic Name: (7S,8S,9S,10R,13R,14S,16R,17R)-2-[(2S,3R,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4,4,9,13,14-pentamethyl-17-[(2R)-6-methyl-2,6-bis(oxidanyl)-3-oxidanylidene-heptan-2-yl]-7,16-bis(oxidanyl)-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione Openeye Name: (7S,8S,9S,10R,13R,14S,16R,17R)-17-[(1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hexyl]-7,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione CAS Name: (7S,8S,9S,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-7,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione IUPAC Name: (7S,8S,9S,10R,13R,14S,16R,17R)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-7,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione Traditional Name: (7S,8S,9S,10R,13R,14S,16R,17R)-17-[(1R)-1,5-dihydroxy-2-keto-1,5-dimethyl-hexyl]-7,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-quinone Formula: C36H54O13 MolecularWeight: 694.80616

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CC(C3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)(C(=O)CCC(C)(C)O)O)O)C)O)C

Isomeric SMILES

C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)C)C)[C@](C)(C(=O)CCC(C)(C)O)O)O

InChI

InChI=1S/C36H54O13/c1-31(2,46)10-9-22(40)36(8,47)28-19(39)13-33(5)27-18(38)11-16-17(35(27,7)23(41)14-34(28,33)6)12-20(29(45)32(16,3)4)48-30-26(44)25(43)24(42)21(15-37)49-30/h11-12,17-19,21,24-28,30,37-39,42-44,46-47H,9-10,13-15H2,1-8H3/t17-,18+,19-,21-,24-,25-,26-,27+,28+,30-,33+,34-,35-,36+/m1/s1