(8S,9R,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-oxidanyl-3-oxidanylidene-hept-6-en-2-yl]-16-oxidanyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione

Systemtic Name: (8S,9R,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-oxidanyl-3-oxidanylidene-hept-6-en-2-yl]-16-oxidanyl-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione Openeye Name: (8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-17-[(1R)-1-hydroxy-1,5-dimethyl-2-oxo-hex-5-enyl]-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: (8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-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: (8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxohept-6-en-2-yl]-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: (8S,9R,10R,13R,14S,16R,17R)-16-hydroxy-17-[(1R)-1-hydroxy-2-keto-1,5-dimethyl-hex-5-enyl]-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: C36H52O11 MolecularWeight: 660.79148

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3C=C(C(=O)C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O

Isomeric SMILES

CC(=C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=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)C)C)C)O)O

InChI

InChI=1S/C36H52O11/c1-17(2)9-12-24(39)36(8,45)29-20(38)14-33(5)23-11-10-18-19(35(23,7)25(40)15-34(29,33)6)13-21(30(44)32(18,3)4)46-31-28(43)27(42)26(41)22(16-37)47-31/h10,13,19-20,22-23,26-29,31,37-38,41-43,45H,1,9,11-12,14-16H2,2-8H3/t19-,20-,22-,23+,26-,27-,28-,29+,31-,33+,34-,35+,36+/m1/s1