1-[[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid

Systemtic Name: 1-[[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid Openeye Name: 1-[[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]cyclohexanecarboxylic acid CAS Name: 1-[[[(4R)-1-oxo-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]methyl]-1-cyclohexanecarboxylic acid IUPAC Name: 1-[[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid Traditional Name: 1-[[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]methyl]cyclohexanecarboxylic acid Formula: C32H53NO6 MolecularWeight: 547.76632

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NCC1(CCCCC1)C(=O)O)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C

Isomeric SMILES

C[C@H](CCC(=O)NCC1(CCCCC1)C(=O)O)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@@H](C[C@H]5[C@@]4(CC[C@H](C5)O)C)O)O)C

InChI

InChI=1S/C32H53NO6/c1-19(7-10-27(37)33-18-32(29(38)39)12-5-4-6-13-32)22-8-9-23-28-24(17-26(36)31(22,23)3)30(2)14-11-21(34)15-20(30)16-25(28)35/h19-26,28,34-36H,4-18H2,1-3H3,(H,33,37)(H,38,39)/t19-,20+,21-,22-,23+,24+,25-,26+,28+,30+,31-/m1/s1