7-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 203892
• Molecular Formular: C30H32ClNO5
• Molecular Mass: 522.03178
• Monoisotopic Mass: 521.19690081
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N1[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl)CCC3
• Canonical SMILES: Clc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1C)oc(=O)c1c2CCC1
• InChI: InChI=1S/C30H32ClNO5/c1-18-25(13-12-22-21-5-4-6-23(21)29(34)37-28(18)22)36-17-26(33)32-16-15-30(35)14-3-2-7-24(30)27(32)19-8-10-20(31)11-9-19/h8-13,24,27,35H,2-7,14-17H2,1H3/t24-,27-,30-/m0/s1
• InChIKey: PSDRRRFPZYMZNZ-LFERIPGTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 7-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-6-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164259802
• PubChem CID: 16400989

CALCULATED PROPERTIES

• Acid pKa: 14.445961
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.9029
• LogD (pH = 7.4): 4.9029
• Log P: 4.9029
• Molar Refractivity: 141.3804 cm^3
• Polarizability: 55.031948 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