(3aR,8aR,9aR)-3-{[2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 213626
• Molecular Formular: C32H39NO3
• Molecular Mass: 485.65696
• Monoisotopic Mass: 485.29299411
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1C(C(c2ccccc2)(c2ccccc2)O)CCC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCCC1C(c1ccccc1)(c1ccccc1)O)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C32H39NO3/c1-22-11-9-17-31(2)20-28-25(19-27(22)31)26(30(34)36-28)21-33-18-10-16-29(33)32(35,23-12-5-3-6-13-23)24-14-7-4-8-15-24/h3-8,12-15,25-29,35H,1,9-11,16-21H2,2H3/t25-,26?,27?,28-,29?,31-/m1/s1
• InChIKey: XLALVLYSXISYON-BGLFXZBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[2-(hydroxydiphenylmethyl)pyrrolidin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164269536
• PubChem CID: 16405148

CALCULATED PROPERTIES

• Acid pKa: 12.881225
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2449546
• LogD (pH = 7.4): 3.0709329
• Log P: 5.713521
• Molar Refractivity: 142.385 cm^3
• Polarizability: 56.522026 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds