[(3S,7R,10R,13S,16R,17R)-16-bromanyl-10-methyl-7-oxidanyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pentanoate

Systemtic Name: [(3S,7R,10R,13S,16R,17R)-16-bromanyl-10-methyl-7-oxidanyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pentanoate Openeye Name: [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10-methyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pentanoate CAS Name: pentanoic acid [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10-methyl-17-(1-oxopropoxy)-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester IUPAC Name: [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10-methyl-17-propanoyloxy-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] pentanoate Traditional Name: valeric acid [(3S,7R,10R,13S,16R,17R)-16-bromo-7-hydroxy-10-methyl-17-propionyloxy-1,2,3,4,7,8,9,11,12,13,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] ester Formula: C26H39BrO5 MolecularWeight: 511.48886

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)OC1CCC2(C3CCC4C(C3C(C=C2C1)O)CC(C4OC(=O)CC)Br)C

Isomeric SMILES

CCCCC(=O)O[C@H]1CC[C@@]2(C3CC[C@@H]4[C@H]([C@@H](CC4C3[C@H](C=C2C1)O)Br)OC(=O)CC)C

InChI

InChI=1S/C26H39BrO5/c1-4-6-7-23(30)31-16-10-11-26(3)15(12-16)13-21(28)24-18-14-20(27)25(32-22(29)5-2)17(18)8-9-19(24)26/h13,16-21,24-25,28H,4-12,14H2,1-3H3/t16-,17-,18?,19?,20+,21-,24?,25+,26-/m0/s1