7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethyl-2H-chromen-2-one

• ChemBase ID: 210817
• Molecular Formular: C29H32ClNO5
• Molecular Mass: 510.02108
• Monoisotopic Mass: 509.19690081
• SMILES: N1(C(=O)C(Oc2cc3oc(=O)c(c(c3cc2)C)C)C)[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C(Oc1ccc2c(c1)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C29H32ClNO5/c1-17-18(2)28(33)36-25-16-22(11-12-23(17)25)35-19(3)27(32)31-15-14-29(34)13-5-4-6-24(29)26(31)20-7-9-21(30)10-8-20/h7-12,16,19,24,26,34H,4-6,13-15H2,1-3H3/t19?,24-,26-,29-/m0/s1
• InChIKey: FUEHGLSSTSRIJU-GPTLHFILSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 7-({1-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl}oxy)-3,4-dimethylchromen-2-one

Database IDs

• PubChem SID: 164266727
• PubChem CID: 16403504

CALCULATED PROPERTIES

• Acid pKa: 14.448998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9774003
• LogD (pH = 7.4): 4.9774003
• Log P: 4.9774003
• Molar Refractivity: 138.0343 cm^3
• Polarizability: 53.990948 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds