methyl 2-{[(1S,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]formamido}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 181429
• Molecular Formular: C32H42N2O3
• Molecular Mass: 502.68748
• Monoisotopic Mass: 502.31954321
• SMILES: [C@]12(C([C@@](C(=O)NC(C(=O)OC)Cc3c[nH]c4c3cccc4)(CCC2)C)CC=C2C1CCC(=C2)C(C)C)C
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)[C@@]1(C)CCC[C@@]2(C1CC=C1C2CCC(=C1)C(C)C)C
• InChI: InChI=1S/C32H42N2O3/c1-20(2)21-11-13-25-22(17-21)12-14-28-31(25,3)15-8-16-32(28,4)30(36)34-27(29(35)37-5)18-23-19-33-26-10-7-6-9-24(23)26/h6-7,9-10,12,17,19-20,25,27-28,33H,8,11,13-16,18H2,1-5H3,(H,34,36)/t25?,27?,28?,31-,32-/m0/s1
• InChIKey: QIGRZAYLLUVNIT-NGBHIMHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(1S,4aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,10,10a-decahydrophenanthren-1-yl]formamido}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-{[(1S,4aS)-7-isopropyl-1,4a-dimethyl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]formamido}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164237339
• PubChem CID: 45490394

CALCULATED PROPERTIES

• Acid pKa: 12.587274
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.3170176
• LogD (pH = 7.4): 6.3170257
• Log P: 6.3170285
• Molar Refractivity: 148.9862 cm^3
• Polarizability: 59.06394 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds