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

• ChemBase ID: 202644
• Molecular Formular: C35H45NO5
• Molecular Mass: 559.7355
• Monoisotopic Mass: 559.32977355
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1c(c(c(c(c1C)C)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(c2C)OCc1c(C)c(C)c(c(c1C)C)C
• InChI: InChI=1S/C35H45NO5/c1-20-21(2)23(4)30(24(5)22(20)3)19-40-31-13-11-28-25(6)29(34(38)41-33(28)26(31)7)12-14-32(37)36-17-16-35(39)15-9-8-10-27(35)18-36/h11,13,27,39H,8-10,12,14-19H2,1-7H3/t27-,35-/m0/s1
• InChIKey: YPNQXZAJXRMUHG-UXCMTWRGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258554
• PubChem CID: 16400277

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.9162607
• LogD (pH = 7.4): 6.916265
• Log P: 6.916265
• Molar Refractivity: 164.0954 cm^3
• Polarizability: 62.70254 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