[(3S,5R,6S)-5-acetyloxy-4-oxidanyl-6-[[(8R,9R,10S,13R,14S,16R,17R)-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-2,6-bis(oxidanyl)-3-oxidanylidene-hept-4-en-2-yl]-2-oxidanyl-3-oxidanylidene-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-3-yl] ethanoate

Systemtic Name: [(3S,5R,6S)-5-acetyloxy-4-oxidanyl-6-[[(8R,9R,10S,13R,14S,16R,17R)-4,4,9,13,14-pentamethyl-17-[(E,2R)-6-methyl-2,6-bis(oxidanyl)-3-oxidanylidene-hept-4-en-2-yl]-2-oxidanyl-3-oxidanylidene-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]oxan-3-yl] ethanoate Openeye Name: [(3S,5R,6S)-5-acetoxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-1,5-dimethyl-2-oxo-hex-3-enyl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-tetrahydropyran-3-yl] acetate CAS Name: acetic acid [(3S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-3-oxanyl] ester IUPAC Name: [(3S,5R,6S)-5-acetyloxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxyoxan-3-yl] acetate Traditional Name: acetic acid [(3S,5R,6S)-5-acetoxy-6-[[(8R,9R,10S,13R,14S,16R,17R)-17-[(E,1R)-1,5-dihydroxy-2-keto-1,5-dimethyl-hex-3-enyl]-2-hydroxy-3-keto-4,4,9,13,14-pentamethyl-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4-hydroxy-tetrahydropyran-3-yl] ester Formula: C39H56O12 MolecularWeight: 716.85474

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1COC(C(C1O)OC(=O)C)OC2CC3(C4CC=C5C(C4(CCC3(C2C(C)(C(=O)C=CC(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C

Isomeric SMILES

CC(=O)O[C@H]1CO[C@H]([C@@H](C1O)OC(=O)C)O[C@@H]2C[C@]3([C@@H]4CC=C5[C@H]([C@@]4(CC[C@@]3([C@H]2[C@](C)(C(=O)/C=C/C(C)(C)O)O)C)C)C=C(C(=O)C5(C)C)O)C

InChI

InChI=1S/C39H56O12/c1-20(40)49-26-19-48-33(30(29(26)44)50-21(2)41)51-25-18-38(9)27-12-11-22-23(17-24(42)32(45)35(22,5)6)36(27,7)15-16-37(38,8)31(25)39(10,47)28(43)13-14-34(3,4)46/h11,13-14,17,23,25-27,29-31,33,42,44,46-47H,12,15-16,18-19H2,1-10H3/b14-13+/t23-,25-,26+,27-,29?,30-,31+,33+,36+,37-,38+,39+/m1/s1