[(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetyloxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methyl-1,4-bis(oxidanylidene)hept-5-en-2-yl]-12,16-bis(oxidanyl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate

Systemtic Name: [(2R,3S,4R,5R,6S)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetyloxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methyl-1,4-bis(oxidanylidene)hept-5-en-2-yl]-12,16-bis(oxidanyl)-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate Openeye Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetoxy-17-[(1R)-1-formyl-5-methyl-3-oxo-hex-4-enyl]-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate CAS Name: (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetyloxy-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methyl-1,4-dioxohept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester IUPAC Name: [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetyloxy-12,16-dihydroxy-14-(hydroxymethyl)-4,10,13-trimethyl-17-[(2R)-6-methyl-1,4-dioxohept-5-en-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylate Traditional Name: (3R,4S,5R,9R,10R,12S,13S,14S,16S,17S)-3-acetoxy-17-[(1R)-1-formyl-3-keto-5-methyl-hex-4-enyl]-12,16-dihydroxy-4,10,13-trimethyl-14-methylol-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid [(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester Formula: C38H56O14 MolecularWeight: 736.84284

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC(=O)CC(C=O)C1C(CC2(C1(C(CC3C2=CCC4C3(CCC(C4(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C

Isomeric SMILES

CC(=CC(=O)C[C@@H](C=O)[C@@H]1[C@H](C[C@]2([C@]1([C@H](C[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H]([C@@]4(C)C(=O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)OC(=O)C)C)O)C)CO)O)C

InChI

InChI=1S/C38H56O14/c1-18(2)11-21(43)12-20(15-39)29-24(44)14-38(17-41)22-7-8-26-35(4,23(22)13-27(45)37(29,38)6)10-9-28(50-19(3)42)36(26,5)34(49)52-33-32(48)31(47)30(46)25(16-40)51-33/h7,11,15,20,23-33,40-41,44-48H,8-10,12-14,16-17H2,1-6H3/t20-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33+,35+,36-,37-,38-/m0/s1