(3S,5S,8R,9S,10S,13S,14S,16R)-16-bromanyl-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one hydrate

Systemtic Name: (3S,5S,8R,9S,10S,13S,14S,16R)-16-bromanyl-10,13-dimethyl-3-oxidanyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one hydrate Openeye Name: (3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one hydrate CAS Name: (3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one hydrate IUPAC Name: (3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one hydrate Traditional Name: (3S,5S,8R,9S,10S,13S,14S,16R)-16-bromo-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one hydrate Formula: C38H60Br2O5 MolecularWeight: 756.688

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC(CC1CCC3C2CCC4(C3CC(C4=O)Br)C)O.CC12CCC(CC1CCC3C2CCC4(C3CC(C4=O)Br)C)O.O

Isomeric SMILES

C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)Br)C)O.C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H](C4=O)Br)C)O.O

InChI

InChI=1S/2C19H29BrO2.H2O/c2*1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22;/h2*11-16,21H,3-10H2,1-2H3;1H2/t2*11-,12-,13+,14-,15-,16+,18-,19-;/m00./s1