3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-1-ylmethoxy)-2H-chromen-2-one

• ChemBase ID: 202363
• Molecular Formular: C33H35NO5
• Molecular Mass: 525.6347
• Monoisotopic Mass: 525.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1c2c(ccc1)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)OCc1cccc2c1cccc2
• InChI: InChI=1S/C33H35NO5/c1-22-27-13-12-26(38-21-24-9-6-8-23-7-2-3-11-29(23)24)19-30(27)39-32(36)28(22)14-15-31(35)34-18-17-33(37)16-5-4-10-25(33)20-34/h2-3,6-9,11-13,19,25,37H,4-5,10,14-18,20-21H2,1H3/t25-,33-/m0/s1
• InChIKey: KVBMXTWEUIPLGF-JQJBXXCASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(4aS,8aS)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-1-ylmethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[(4aS,8aS)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-oxopropyl}-4-methyl-7-(naphthalen-1-ylmethoxy)chromen-2-one

Database IDs

• PubChem SID: 164258273
• PubChem CID: 16400116

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: 59.627525 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