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

• ChemBase ID: 202984
• Molecular Formular: C32H35NO5
• Molecular Mass: 513.624
• Monoisotopic Mass: 513.25152323
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C32H35NO5/c1-19-24(12-13-27(34)33-16-15-32(36)14-8-7-11-23(32)18-33)31(35)38-29-20(2)30-26(17-25(19)29)28(21(3)37-30)22-9-5-4-6-10-22/h4-6,9-10,17,23,36H,7-8,11-16,18H2,1-3H3/t23-,32-/m0/s1
• InChIKey: NYROFJSMOPYAMF-UDNBHOFDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258894
• PubChem CID: 16400470

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.788262
• LogD (pH = 7.4): 4.788266
• Log P: 4.788266
• Molar Refractivity: 146.9406 cm^3
• Polarizability: 58.881454 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds