(3S,5R,8S,9S,10R,13S,14S,17R)-3-bromanyl-17-[(2S,3S,4S,5S)-5-ethyl-6-methyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-5-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

Systemtic Name: (3S,5R,8S,9S,10R,13S,14S,17R)-3-bromanyl-17-[(2S,3S,4S,5S)-5-ethyl-6-methyl-3,4-bis(oxidanyl)heptan-2-yl]-10,13-dimethyl-5-oxidanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one Openeye Name: (3S,5R,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(1S,2S,3S,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethyl-hexyl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one CAS Name: (3S,5R,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one IUPAC Name: (3S,5R,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(2S,3S,4S,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one Traditional Name: (3S,5R,8S,9S,10R,13S,14S,17R)-3-bromo-17-[(1S,2S,3S,4S)-4-ethyl-2,3-dihydroxy-1,5-dimethyl-hexyl]-5-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one Formula: C29H49BrO4 MolecularWeight: 541.60096

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(C)C)C(C(C(C)C1CCC2C1(CCC3C2CC(=O)C4(C3(CCC(C4)Br)C)O)C)O)O

Isomeric SMILES

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

InChI

InChI=1S/C29H49BrO4/c1-7-19(16(2)3)26(33)25(32)17(4)21-8-9-22-20-14-24(31)29(34)15-18(30)10-13-28(29,6)23(20)11-12-27(21,22)5/h16-23,25-26,32-34H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,25-,26-,27+,28+,29-/m0/s1