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

• ChemBase ID: 202225
• Molecular Formular: C31H34ClNO5
• Molecular Mass: 536.05836
• Monoisotopic Mass: 535.21255087
• SMILES: N1(C(=O)C(Oc2cc3oc(=O)c4c(c3cc2)CCCC4)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)c1c2CCCC1)C
• InChI: InChI=1S/C31H34ClNO5/c1-19(37-22-13-14-24-23-6-2-3-7-25(23)30(35)38-27(24)18-22)29(34)33-17-16-31(36)15-5-4-8-26(31)28(33)20-9-11-21(32)12-10-20/h9-14,18-19,26,28,36H,2-8,15-17H2,1H3/t19?,26-,28-,31-/m0/s1
• InChIKey: ZOGJHGADECNUCG-NSBVZIMUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258135
• PubChem CID: 16400030

CALCULATED PROPERTIES

• Acid pKa: 14.448998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.402812
• LogD (pH = 7.4): 5.4028115
• Log P: 5.402812
• Molar Refractivity: 145.4341 cm^3
• Polarizability: 56.94379 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