[(3S,7S,10S,13S,16R)-16-bromanyl-10-methyl-3,7-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] propanoate

Systemtic Name: [(3S,7S,10S,13S,16R)-16-bromanyl-10-methyl-3,7-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] propanoate Openeye Name: [(3S,7S,10S,13S,16R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] propanoate CAS Name: propanoic acid [(3S,7S,10S,13S,16R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] ester IUPAC Name: [(3S,7S,10S,13S,16R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] propanoate Traditional Name: propionic acid [(3S,7S,10S,13S,16R)-16-bromo-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl] ester Formula: C21H33BrO4 MolecularWeight: 429.38832

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)OC1C2CCC3C(C2CC1Br)C(CC4C3(CCC(C4)O)C)O

Isomeric SMILES

CCC(=O)OC1[C@H]2CCC3C(C2C[C@H]1Br)[C@H](CC4[C@@]3(CC[C@@H](C4)O)C)O

InChI

InChI=1S/C21H33BrO4/c1-3-18(25)26-20-13-4-5-15-19(14(13)10-16(20)22)17(24)9-11-8-12(23)6-7-21(11,15)2/h11-17,19-20,23-24H,3-10H2,1-2H3/t11?,12-,13-,14?,15?,16+,17-,19?,20?,21-/m0/s1