3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-2-ylmethoxy)-2H-chromen-2-one

• ChemBase ID: 203251
• Molecular Formular: C33H35NO5
• Molecular Mass: 525.6347
• Monoisotopic Mass: 525.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc2c(cc1)cccc2)CCC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C33H35NO5/c1-22-28-12-11-27(38-21-23-9-10-24-6-2-3-7-25(24)18-23)19-30(28)39-32(36)29(22)13-14-31(35)34-17-16-33(37)15-5-4-8-26(33)20-34/h2-3,6-7,9-12,18-19,26,37H,4-5,8,13-17,20-21H2,1H3/t26-,33-/m0/s1
• InChIKey: KUVVGJFINJTMTC-UBOZLPQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-2-ylmethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-2-ylmethoxy)chromen-2-one

Database IDs

• PubChem SID: 164259161
• PubChem CID: 16400628

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.825209
• LogD (pH = 7.4): 4.8252134
• Log P: 4.8252134
• Molar Refractivity: 150.2984 cm^3
• Polarizability: 59.62646 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds