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

• ChemBase ID: 202617
• Molecular Formular: C29H31NO5
• Molecular Mass: 473.56014
• Monoisotopic Mass: 473.2202231
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccccc1)C(=O)COc1cc2oc(=O)c3c(c2cc1)CCC3
• Canonical SMILES: O=C(N1CC[C@@]2([C@H]([C@@H]1c1ccccc1)CCCC2)O)COc1ccc2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C29H31NO5/c31-26(18-34-20-12-13-22-21-9-6-10-23(21)28(32)35-25(22)17-20)30-16-15-29(33)14-5-4-11-24(29)27(30)19-7-2-1-3-8-19/h1-3,7-8,12-13,17,24,27,33H,4-6,9-11,14-16,18H2/t24-,27-,29-/m0/s1
• InChIKey: RGNSIEISCHUZGD-KMDNEMHUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258527
• PubChem CID: 16400257

CALCULATED PROPERTIES

• Acid pKa: 14.445965
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7854342
• LogD (pH = 7.4): 3.7854342
• Log P: 3.7854342
• Molar Refractivity: 131.5344 cm^3
• Polarizability: 51.389183 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds