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

• ChemBase ID: 202880
• Molecular Formular: C33H35NO5
• Molecular Mass: 525.6347
• Monoisotopic Mass: 525.25152323
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2C)OCc1cc2c(cc1)cccc2)CC(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C33H35NO5/c1-21-27-12-13-29(38-20-23-10-11-24-7-3-4-8-25(24)17-23)22(2)31(27)39-32(36)28(21)18-30(35)34-16-15-33(37)14-6-5-9-26(33)19-34/h3-4,7-8,10-13,17,26,37H,5-6,9,14-16,18-20H2,1-2H3/t26-,33-/m0/s1
• InChIKey: JXCYNVSWHMSURE-UBOZLPQGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258790
• PubChem CID: 16400413

CALCULATED PROPERTIES

• Acid pKa: 14.286414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.894066
• LogD (pH = 7.4): 4.894066
• Log P: 4.8940663
• Molar Refractivity: 150.7386 cm^3
• Polarizability: 59.550167 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds