9-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one

• ChemBase ID: 204419
• Molecular Formular: C30H32ClNO5
• Molecular Mass: 522.03178
• Monoisotopic Mass: 521.19690081
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCC(=O)N1[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccc(cc2)Cl)CCCC3)O)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C30H32ClNO5/c1-18-15-24(27-21-5-4-6-22(21)29(34)37-25(27)16-18)36-17-26(33)32-14-13-30(35)12-3-2-7-23(30)28(32)19-8-10-20(31)11-9-19/h8-11,15-16,23,28,35H,2-7,12-14,17H2,1H3/t23-,28-,30-/m0/s1
• InChIKey: NGNXSLTURYOURJ-TVHSXNCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H,4H-cyclopenta[c]chromen-4-one
• IUPAC Traditional name: 9-{2-[(1R,4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-7-methyl-1H,2H,3H-cyclopenta[c]chromen-4-one

Database IDs

• PubChem SID: 164260329
• PubChem CID: 16401132

CALCULATED PROPERTIES

• Acid pKa: 14.445956
• 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: 55.032017 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds