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

• ChemBase ID: 211791
• Molecular Formular: C30H37N3O6
• Molecular Mass: 535.63128
• Monoisotopic Mass: 535.26823592
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[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]1c1ccc(c(c1)OC)O)CCCC2)O
• InChI: InChI=1S/C30H37N3O6/c1-38-26-16-19(10-11-25(26)34)28-22-8-5-6-12-30(22,37)13-14-33(28)18-27(35)32-24(29(36)39-2)15-20-17-31-23-9-4-3-7-21(20)23/h3-4,7,9-11,16-17,22,24,28,31,34,37H,5-6,8,12-15,18H2,1-2H3,(H,32,35)/t22-,24?,28-,30-/m0/s1
• InChIKey: GTSHSTJFTSYFBU-ZGEPFFIQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267701
• PubChem CID: 16404074

CALCULATED PROPERTIES

• Acid pKa: 9.923341
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.2958261
• LogD (pH = 7.4): 2.746503
• Log P: 2.9369447
• Molar Refractivity: 146.6733 cm^3
• Polarizability: 58.527653 Å^3
• Polar Surface Area: 124.12 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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