(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3-(docosanoylamino)-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-(docosanoylamino)-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-(docosanoylamino)-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-oxodocosylamino)-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-(docosanoylamino)-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)-3-(docosanoylamino)-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]valeric acid Formula: C46H83NO5 MolecularWeight: 730.15492

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCCCCCCCCCCCCCCCCCCC(=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/C46H83NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(50)47-36-29-30-45(3)35(31-36)32-40(48)44-38-27-26-37(34(2)25-28-43(51)52)46(38,4)41(49)33-39(44)45/h34-41,44,48-49H,5-33H2,1-4H3,(H,47,50)(H,51,52)/t34-,35+,36+,37-,38+,39+,40-,41+,44+,45+,46-/m1/s1