[(3S,5S,8R,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-3,5-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-14-yl] 2-bromanylethanoate

Systemtic Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10-methanoyl-13-methyl-3,5-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-14-yl] 2-bromanylethanoate Openeye Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-3,5-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-14-yl] 2-bromoacetate CAS Name: 2-bromoacetic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-3,5-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-14-yl] ester IUPAC Name: [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-3,5-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-14-yl] 2-bromoacetate Traditional Name: 2-bromoacetic acid [(3S,5S,8R,9S,10S,13R,14S,17R)-10-formyl-3,5-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-14-yl] ester Formula: C25H33BrO7 MolecularWeight: 525.42932

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1(CCC2C4=CC(=O)OC4)OC(=O)CBr)CCC5(C3(CCC(C5)O)C=O)O

Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)OC(=O)CBr)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O

InChI

InChI=1S/C25H33BrO7/c1-22-6-3-18-19(4-8-24(31)11-16(28)2-7-23(18,24)14-27)25(22,33-21(30)12-26)9-5-17(22)15-10-20(29)32-13-15/h10,14,16-19,28,31H,2-9,11-13H2,1H3/t16-,17+,18-,19+,22+,23-,24-,25-/m0/s1