4-[3-(3-azanyl-2-oxidanyl-phenyl)carbonyloxy-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: 4-[3-(3-azanyl-2-oxidanyl-phenyl)carbonyloxy-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: 4-[3-(3-amino-2-hydroxy-benzoyl)oxy-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: 4-[3-[(3-amino-2-hydroxyphenyl)-oxomethoxy]-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 IUPAC Name: 4-[3-(3-amino-2-hydroxybenzoyl)oxy-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: 4-[3-(3-amino-2-hydroxy-benzoyl)oxy-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: C31H45NO7 MolecularWeight: 543.6915

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C5=C(C(=CC=C5)N)O)C)O)O)C

Isomeric SMILES

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)C5=C(C(=CC=C5)N)O)C)O)O)C

InChI

InChI=1S/C31H45NO7/c1-16(7-10-26(35)36)20-8-9-21-27-22(15-25(34)31(20,21)3)30(2)12-11-18(13-17(30)14-24(27)33)39-29(38)19-5-4-6-23(32)28(19)37/h4-6,16-18,20-22,24-25,27,33-34,37H,7-15,32H2,1-3H3,(H,35,36)