6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-methoxyphenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 202236
• Molecular Formular: C32H35NO6
• Molecular Mass: 529.6234
• Monoisotopic Mass: 529.24643785
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(c2C)occ1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c1cc1c(C)c(CCC(=O)N3CC[C@@]4([C@H](C3)CCCC4)O)c(=O)oc1c2C
• InChI: InChI=1S/C32H35NO6/c1-19-24(11-12-28(34)33-15-14-32(36)13-5-4-6-22(32)17-33)31(35)39-30-20(2)29-26(16-25(19)30)27(18-38-29)21-7-9-23(37-3)10-8-21/h7-10,16,18,22,36H,4-6,11-15,17H2,1-3H3/t22-,32-/m0/s1
• InChIKey: YZRHLCISYSATAF-ICACTRECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-methoxyphenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 6-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-3-(4-methoxyphenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164258146
• PubChem CID: 16400037

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.4310293
• LogD (pH = 7.4): 4.4310336
• Log P: 4.4310336
• Molar Refractivity: 148.2541 cm^3
• Polarizability: 59.620228 Å^3
• Polar Surface Area: 89.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds