(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-[(E,2R,3R)-6-methyl-2,3,6-tris(oxidanyl)hept-4-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-[(E,2R,3R)-6-methyl-2,3,6-tris(oxidanyl)hept-4-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-4,4,9,13,14-pentamethyl-17-[(E,1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hex-3-enyl]-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-4,4,9,13,14-pentamethyl-2-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-17-[(E,2R,3R)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-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-4,4,9,13,14-pentamethyl-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-[(E,2R,3R)-2,3,6-trihydroxy-6-methylhept-4-en-2-yl]-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-4,4,9,13,14-pentamethyl-17-[(E,1R,2R)-1,2,5-trihydroxy-1,5-dimethyl-hex-3-enyl]-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: C36H54O12 MolecularWeight: 678.80676

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=CCC3C4(CC(C(C4(CC(=O)C3(C2C=C(C1=O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)(C(C=CC(C)(C)O)O)O)O)C)C

Isomeric SMILES

C[C@@]12C[C@H]([C@@H]([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@](C)([C@@H](/C=C/C(C)(C)O)O)O)O

InChI

InChI=1S/C36H54O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-23,25-28,30,37-39,41-43,45-46H,10,14-16H2,1-8H3/b12-11+/t18-,19-,21-,22+,23-,25-,26-,27-,28+,30-,33+,34-,35+,36+/m1/s1