(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-2-(9H-xanthene-9-carbonyl)-decahydroisoquinolin-4a-ol

• ChemBase ID: 202168
• Molecular Formular: C31H33NO5
• Molecular Mass: 499.59742
• Monoisotopic Mass: 499.23587316
• SMILES: N1(C(=O)C2c3c(Oc4c2cccc4)cccc3)[C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)C1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C31H33NO5/c1-35-20-14-15-23(27(19-20)36-2)29-24-11-7-8-16-31(24,34)17-18-32(29)30(33)28-21-9-3-5-12-25(21)37-26-13-6-4-10-22(26)28/h3-6,9-10,12-15,19,24,28-29,34H,7-8,11,16-18H2,1-2H3/t24-,29-,31-/m0/s1
• InChIKey: COJKTSQFSLKATI-PPSCSQRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-2-(9H-xanthene-9-carbonyl)-decahydroisoquinolin-4a-ol
• IUPAC Traditional name: (1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-2-(9H-xanthene-9-carbonyl)-octahydroisoquinolin-4a-ol

Database IDs

• PubChem SID: 164258078
• PubChem CID: 16400008

CALCULATED PROPERTIES

• Acid pKa: 14.449617
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.505458
• LogD (pH = 7.4): 4.505458
• Log P: 4.505458
• Molar Refractivity: 141.1444 cm^3
• Polarizability: 55.17144 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds