methyl 2-{2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 212723
• Molecular Formular: C30H35N3O6
• Molecular Mass: 533.6154
• Monoisotopic Mass: 533.25258586
• SMILES: N1([C@@H](c2cc3c(OCO3)cc2)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc3c(c1)OCO3)CCCC2)O
• InChI: InChI=1S/C30H35N3O6/c1-37-29(35)24(14-20-16-31-23-8-3-2-6-21(20)23)32-27(34)17-33-13-12-30(36)11-5-4-7-22(30)28(33)19-9-10-25-26(15-19)39-18-38-25/h2-3,6,8-10,15-16,22,24,28,31,36H,4-5,7,11-14,17-18H2,1H3,(H,32,34)/t22-,24?,28-,30-/m0/s1
• InChIKey: HIHNMCOMSIMZIS-ZGEPFFIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl 2-{2-[(1R,4aS,8aS)-1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]acetamido}-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164268633
• PubChem CID: 16404622

CALCULATED PROPERTIES

• Acid pKa: 12.149581
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4297338
• LogD (pH = 7.4): 2.8497252
• Log P: 3.0214148
• Molar Refractivity: 143.9961 cm^3
• Polarizability: 57.869213 Å^3
• Polar Surface Area: 113.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds