(3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 185184
• Molecular Formular: C25H39NO2
• Molecular Mass: 385.58266
• Monoisotopic Mass: 385.29807949
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN1C2CC(C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@@H](C1CN1CC3(CC1CC(C3)(C)C)C)C[C@@H]1[C@](C2)(C)CCCC1=C
• InChI: InChI=1S/C25H39NO2/c1-16-7-6-8-25(5)12-21-18(9-20(16)25)19(22(27)28-21)13-26-15-24(4)11-17(26)10-23(2,3)14-24/h17-21H,1,6-15H2,2-5H3/t17?,18-,19?,20+,21-,24?,25-/m1/s1
• InChIKey: VXTVLBRGOQKEPU-OYUUMQLOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-8a-methyl-5-methylidene-3-({1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl}methyl)-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164241094
• PubChem CID: 16396205

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3671169
• LogD (pH = 7.4): 1.8872311
• Log P: 4.855505
• Molar Refractivity: 112.4705 cm^3
• Polarizability: 45.189163 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds