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

Systemtic Name: 2-[4-[(3R,5R,10R,12S,13R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentylamino]ethanoic acid Openeye Name: 2-[4-[(3R,5R,10R,12S,13R)-3,12-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]pentylamino]acetic acid CAS Name: 2-[4-[(3R,5R,10R,12S,13R)-3,12-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]pentylamino]acetic acid IUPAC Name: 2-[4-[(3R,5R,10R,12S,13R)-3,12-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]pentylamino]acetic acid Traditional Name: 2-[4-[(3R,5R,10R,12S,13R)-3,12-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]pentylamino]acetic acid Formula: C26H45NO4 MolecularWeight: 435.6398

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCCNCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C

Isomeric SMILES

CC(CCCNCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2CC[C@H]4[C@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C26H45NO4/c1-16(5-4-12-27-15-24(30)31)20-8-9-21-19-7-6-17-13-18(28)10-11-25(17,2)22(19)14-23(29)26(20,21)3/h16-23,27-29H,4-15H2,1-3H3,(H,30,31)/t16?,17-,18-,19?,20?,21?,22?,23+,25-,26-/m1/s1