[1-[[(3S,5S,10S,13R,14S,17R)-10-methanoyl-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxidanylidene-propan-2-yl] 3-methylbutanoate

Systemtic Name: [1-[[(3S,5S,10S,13R,14S,17R)-10-methanoyl-13-methyl-5,14-bis(oxidanyl)-17-(5-oxidanylidene-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxidanylidene-propan-2-yl] 3-methylbutanoate Openeye Name: [2-[[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-methyl-2-oxo-ethyl] 3-methylbutanoate CAS Name: 3-methylbutanoic acid [1-[[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxopropan-2-yl] ester IUPAC Name: [1-[[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-1-oxopropan-2-yl] 3-methylbutanoate Traditional Name: 3-methylbutyric acid [2-[[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-17-(5-keto-2H-furan-3-yl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-2-keto-1-methyl-ethyl] ester Formula: C31H44O9 MolecularWeight: 560.67566

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)OC(C)C(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=CC(=O)OC5)C)C=O

Isomeric SMILES

CC(C)CC(=O)OC(C)C(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O

InChI

InChI=1S/C31H44O9/c1-18(2)13-26(34)39-19(3)27(35)40-21-5-10-29(17-32)23-6-9-28(4)22(20-14-25(33)38-16-20)8-12-31(28,37)24(23)7-11-30(29,36)15-21/h14,17-19,21-24,36-37H,5-13,15-16H2,1-4H3/t19?,21-,22+,23?,24?,28+,29-,30-,31-/m0/s1