(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid

Systemtic Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-10,13-dimethyl-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Openeye Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid CAS Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(1-oxododecylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid IUPAC Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(dodecanoylamino)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Traditional Name: (4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-(lauroylamino)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid Formula: C36H63NO5 MolecularWeight: 589.88912

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)O)C)O)O)C

Isomeric SMILES

CCCCCCCCCCCC(=O)N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)O)C)O)O)C

InChI

InChI=1S/C36H63NO5/c1-5-6-7-8-9-10-11-12-13-14-32(40)37-26-19-20-35(3)25(21-26)22-30(38)34-28-17-16-27(24(2)15-18-33(41)42)36(28,4)31(39)23-29(34)35/h24-31,34,38-39H,5-23H2,1-4H3,(H,37,40)(H,41,42)/t24-,25+,26+,27-,28+,29+,30-,31+,34+,35+,36-/m1/s1