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

• ChemBase ID: 207229
• Molecular Formular: C31H35NO5
• Molecular Mass: 501.6133
• Monoisotopic Mass: 501.25152323
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N1[C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccccc1)C
• Canonical SMILES: Cc1cc(OCC(=O)N2CC[C@@]3([C@H]([C@@H]2c2ccccc2)CCCC3)O)c2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C31H35NO5/c1-20-17-25(28-22-11-5-6-12-23(22)30(34)37-26(28)18-20)36-19-27(33)32-16-15-31(35)14-8-7-13-24(31)29(32)21-9-3-2-4-10-21/h2-4,9-10,17-18,24,29,35H,5-8,11-16,19H2,1H3/t24-,29-,31-/m0/s1
• InChIKey: PMUXZUZCMFMDEM-PPSCSQRBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263139
• PubChem CID: 16401797

CALCULATED PROPERTIES

• Acid pKa: 14.445956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.7434244
• LogD (pH = 7.4): 4.7434244
• Log P: 4.7434244
• Molar Refractivity: 141.1766 cm^3
• Polarizability: 54.995922 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