13-methyl-17-(propan-2-ylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: 13-methyl-17-(propan-2-ylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: citric acid; 17-(isopropylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 13-methyl-17-(propan-2-ylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol IUPAC Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; 13-methyl-17-(propan-2-ylamino)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol Traditional Name: citric acid; 17-(isopropylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16-diol Formula: C27H39NO9 MolecularWeight: 521.59986

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)NC1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CC(C)NC1C(CC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C)O.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

InChI

InChI=1S/C21H31NO2.C6H8O7/c1-12(2)22-20-19(24)11-18-17-6-4-13-10-14(23)5-7-15(13)16(17)8-9-21(18,20)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5,7,10,12,16-20,22-24H,4,6,8-9,11H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)