3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-[(pentamethylphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 202485
• Molecular Formular: C34H43NO5
• Molecular Mass: 545.70892
• Monoisotopic Mass: 545.31412348
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c(c(c(c(c1C)C)C)C)C)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C34H43NO5/c1-20-21(2)23(4)30(24(5)22(20)3)19-39-27-10-11-28-25(6)29(33(37)40-31(28)17-27)12-13-32(36)35-16-15-34(38)14-8-7-9-26(34)18-35/h10-11,17,26,38H,7-9,12-16,18-19H2,1-6H3/t26-,34-/m0/s1
• InChIKey: PYXVXNMJAKYMSP-JKFCTSDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-[(pentamethylphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-[(pentamethylphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164258395
• PubChem CID: 16400184

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.402839
• LogD (pH = 7.4): 6.4028435
• Log P: 6.4028435
• Molar Refractivity: 159.0542 cm^3
• Polarizability: 60.93574 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds