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

• ChemBase ID: 203673
• Molecular Formular: C34H43NO5
• Molecular Mass: 545.70892
• Monoisotopic Mass: 545.31412348
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc(C(C)(C)C)cc1)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)OCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C34H43NO5/c1-22-27-13-15-29(39-21-24-9-11-25(12-10-24)33(3,4)5)23(2)31(27)40-32(37)28(22)14-16-30(36)35-19-18-34(38)17-7-6-8-26(34)20-35/h9-13,15,26,38H,6-8,14,16-21H2,1-5H3/t26-,34-/m0/s1
• InChIKey: YAHWCSONUWAONO-JKFCTSDTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259583
• PubChem CID: 16400861

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.89421
• LogD (pH = 7.4): 5.894214
• Log P: 5.894214
• Molar Refractivity: 157.5553 cm^3
• Polarizability: 61.168686 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds