3-{2-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one

• ChemBase ID: 203512
• Molecular Formular: C30H32ClNO5
• Molecular Mass: 522.03178
• Monoisotopic Mass: 521.19690081
• SMILES: N1(C([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)Cl)C(=O)COc1cc2oc(=O)c3c(c2cc1)CCCC3
• Canonical SMILES: Clc1ccc(cc1)C1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C30H32ClNO5/c31-20-10-8-19(9-11-20)28-25-7-3-4-14-30(25,35)15-16-32(28)27(33)18-36-21-12-13-23-22-5-1-2-6-24(22)29(34)37-26(23)17-21/h8-13,17,25,28,35H,1-7,14-16,18H2/t25-,28?,30-/m0/s1
• InChIKey: VDXMGHJUADDQAF-NFUCCUETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethoxy}-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-1-(4-chlorophenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethoxy}-7H,8H,9H,10H-cyclohexa[c]chromen-6-one

Database IDs

• PubChem SID: 164259422
• PubChem CID: 16400775

CALCULATED PROPERTIES

• Acid pKa: 14.445965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.8340473
• LogD (pH = 7.4): 4.8340473
• Log P: 4.8340473
• Molar Refractivity: 140.9402 cm^3
• Polarizability: 55.105717 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