4-[3-(5-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-(5-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-(5-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-[(5-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-(5-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-(5-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(4-9-27(36)37)21-6-7-22-28-23(15-26(35)31(21,22)3)30(2)11-10-19(12-17(30)13-25(28)34)39-29(38)20-14-18(32)5-8-24(20)33/h5,8,14,16-17,19,21-23,25-26,28,33-35H,4,6-7,9-13,15,32H2,1-3H3,(H,36,37)