2-[1-[[[2-[[(4R)-4-[(3R,7R,12S)-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]-3-oxidanyl-propanoyl]amino]methyl]cyclohexyl]ethanoic acid

Systemtic Name: 2-[1-[[[2-[[(4R)-4-[(3R,7R,12S)-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]-3-oxidanyl-propanoyl]amino]methyl]cyclohexyl]ethanoic acid Openeye Name: 2-[1-[[[3-hydroxy-2-[[(4R)-4-[(3R,7R,12S)-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]propanoyl]amino]methyl]cyclohexyl]acetic acid CAS Name: 2-[1-[[[3-hydroxy-1-oxo-2-[[(4R)-1-oxo-4-[(3R,7R,12S)-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]propyl]amino]methyl]cyclohexyl]acetic acid IUPAC Name: 2-[1-[[[3-hydroxy-2-[[(4R)-4-[(3R,7R,12S)-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]propanoyl]amino]methyl]cyclohexyl]acetic acid Traditional Name: 2-[1-[[[3-hydroxy-2-[[(4R)-4-[(3R,7R,12S)-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]propanoyl]amino]methyl]cyclohexyl]acetic acid Formula: C36H60N2O8 MolecularWeight: 648.8702

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@H](CCC(=O)NC(CO)C(=O)NCC1(CCCCC1)CC(=O)O)C2CCC3C2([C@H](CC4C3[C@@H](CC5C4(CC[C@H](C5)O)C)O)O)C

InChI

InChI=1S/C36H60N2O8/c1-21(7-10-30(43)38-27(19-39)33(46)37-20-36(18-31(44)45)12-5-4-6-13-36)24-8-9-25-32-26(17-29(42)35(24,25)3)34(2)14-11-23(40)15-22(34)16-28(32)41/h21-29,32,39-42H,4-20H2,1-3H3,(H,37,46)(H,38,43)(H,44,45)/t21-,22?,23-,24?,25?,26?,27?,28-,29+,32?,34?,35?/m1/s1