(3aR,4aS,8aR,9aR)-3-{[bis(decyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase ID: 182386
• Molecular Formular: C35H63NO2
• Molecular Mass: 529.88022
• Monoisotopic Mass: 529.48588026
• SMILES: C1(C(=O)O[C@H]2[C@@H]1C[C@@H]1[C@@](C2)(CCCC1=C)C)CN(CCCCCCCCCC)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCN(CC1C(=O)O[C@H]2[C@@H]1C[C@H]1C(=C)CCC[C@@]1(C2)C)CCCCCCCCCC
• InChI: InChI=1S/C35H63NO2/c1-5-7-9-11-13-15-17-19-24-36(25-20-18-16-14-12-10-8-6-2)28-31-30-26-32-29(3)22-21-23-35(32,4)27-33(30)38-34(31)37/h30-33H,3,5-28H2,1-2,4H3/t30-,31?,32+,33-,35-/m1/s1
• InChIKey: KSDCXWDUOPZCGX-LWZNUTQISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4aS,8aR,9aR)-3-{[bis(decyl)amino]methyl}-8a-methyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC Traditional name: (3aR,4aS,8aR,9aR)-3-{[bis(decyl)amino]methyl}-8a-methyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one

Database IDs

• PubChem SID: 164238296
• PubChem CID: 16395432

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.138871
• LogD (pH = 7.4): 7.66674
• Log P: 10.626918
• Molar Refractivity: 162.8547 cm^3
• Polarizability: 65.11408 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds