3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one

• ChemBase ID: 202281
• Molecular Formular: C32H39NO8
• Molecular Mass: 565.65396
• Monoisotopic Mass: 565.26756721
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc(c(c(c1)OC)OC)OC)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(COc2ccc3c(c2C)oc(=O)c(c3C)CC(=O)N2CC[C@@]3([C@H](C2)CCCC3)O)cc(c1OC)OC
• InChI: InChI=1S/C32H39NO8/c1-19-23-9-10-25(40-18-21-14-26(37-3)30(39-5)27(15-21)38-4)20(2)29(23)41-31(35)24(19)16-28(34)33-13-12-32(36)11-7-6-8-22(32)17-33/h9-10,14-15,22,36H,6-8,11-13,16-18H2,1-5H3/t22-,32-/m0/s1
• InChIKey: GKONWEVJMOMYAD-ICACTRECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-{2-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}-4,8-dimethyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one

Database IDs

• PubChem SID: 164258191
• PubChem CID: 16400066

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.4315753
• LogD (pH = 7.4): 3.4315755
• Log P: 3.4315755
• Molar Refractivity: 153.678 cm^3
• Polarizability: 59.626858 Å^3
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds