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

• ChemBase ID: 202696
• Molecular Formular: C34H33NO5
• Molecular Mass: 535.62952
• Monoisotopic Mass: 535.23587316
• SMILES: c12c(c(c(c(=O)o1)CC(=O)N1C[C@H]3C(CC1)(O)CCCC3)C)cc1c(c2C)occ1c1cc2c(cc1)cccc2
• Canonical SMILES: O=C(N1CCC2([C@H](C1)CCCC2)O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc2c(c1)cccc2
• InChI: InChI=1S/C34H33NO5/c1-20-26-16-28-29(24-11-10-22-7-3-4-8-23(22)15-24)19-39-31(28)21(2)32(26)40-33(37)27(20)17-30(36)35-14-13-34(38)12-6-5-9-25(34)18-35/h3-4,7-8,10-11,15-16,19,25,38H,5-6,9,12-14,17-18H2,1-2H3/t25-,34?/m0/s1
• InChIKey: GCSNYNAOSFEOQL-VOTTXDMFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258606
• PubChem CID: 16400305

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• Acid pKa: 14.281027
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1336126
• LogD (pH = 7.4): 5.133613
• Log P: 5.133613
• Molar Refractivity: 153.6401 cm^3
• Polarizability: 62.82606 Å^3
• Polar Surface Area: 79.98 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds