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

• ChemBase ID: 203917
• Molecular Formular: C26H31NO5
• Molecular Mass: 437.52804
• Monoisotopic Mass: 437.2202231
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N1C[C@H]3[C@](CC1)(O)CCCC3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N1CC[C@@]2([C@H](C1)CCCC2)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C26H31NO5/c1-15-14-31-23-17(3)24-21(12-20(15)23)16(2)19(25(29)32-24)7-8-22(28)27-11-10-26(30)9-5-4-6-18(26)13-27/h12,14,18,30H,4-11,13H2,1-3H3/t18-,26-/m0/s1
• InChIKey: BZHNLONGKSMSHE-QYBDOPJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259827
• PubChem CID: 16401005

CALCULATED PROPERTIES

• Acid pKa: 14.470226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4548965
• LogD (pH = 7.4): 3.4549007
• Log P: 3.454901
• Molar Refractivity: 121.6959 cm^3
• Polarizability: 47.912693 Å^3
• Polar Surface Area: 79.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds