(3aR,8aR,9aR)-3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 193006
• Molecular Formular: C32H40N2O2
• Molecular Mass: 484.6722
• Monoisotopic Mass: 484.30897853
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CCN(CC1)C(c1ccccc1)c1ccccc1)CC1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C32H40N2O2/c1-23-10-9-15-32(2)21-29-26(20-28(23)32)27(31(35)36-29)22-33-16-18-34(19-17-33)30(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-8,11-14,26-30H,1,9-10,15-22H2,2H3/t26-,27?,28?,29-,32-/m1/s1
• InChIKey: VZJTZHOUQBRIEP-URGFVHFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,8aR,9aR)-3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,8aR,9aR)-3-{[4-(diphenylmethyl)piperazin-1-yl]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164248916
• PubChem CID: 16397975

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.020313
• LogD (pH = 7.4): 4.74521
• Log P: 6.0001287
• Molar Refractivity: 144.841 cm^3
• Polarizability: 57.457897 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds