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

• ChemBase ID: 181419
• Molecular Formular: C30H37NO3
• Molecular Mass: 459.61968
• Monoisotopic Mass: 459.27734405
• SMILES: C1(C(=O)O[C@H]2[C@@H]1CC1[C@@](C2)(CCCC1=C)C)CN(Cc1ccc(cc1)OC)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN(CC1C(=O)O[C@H]2[C@@H]1CC1C(=C)CCC[C@@]1(C2)C)Cc1ccccc1
• InChI: InChI=1S/C30H37NO3/c1-21-8-7-15-30(2)17-28-25(16-27(21)30)26(29(32)34-28)20-31(18-22-9-5-4-6-10-22)19-23-11-13-24(33-3)14-12-23/h4-6,9-14,25-28H,1,7-8,15-20H2,2-3H3/t25-,26?,27?,28-,30-/m1/s1
• InChIKey: CAUWLWJBCKQXGA-HPLWNKBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237329
• PubChem CID: 16395199

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7410955
• LogD (pH = 7.4): 4.340402
• Log P: 5.935571
• Molar Refractivity: 135.5839 cm^3
• Polarizability: 53.631626 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds