methyl (1S,4aR,5S)-5-(2-{2-[(benzylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate

• ChemBase ID: 189141
• Molecular Formular: C29H39NO3
• Molecular Mass: 449.62486
• Monoisotopic Mass: 449.29299411
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNCc1ccccc1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CNCc1ccccc1)C
• InChI: InChI=1S/C29H39NO3/c1-21-11-14-26-28(2,16-8-17-29(26,3)27(31)32-4)24(21)13-12-23-15-18-33-25(23)20-30-19-22-9-6-5-7-10-22/h5-7,9-10,15,18,24,26,30H,1,8,11-14,16-17,19-20H2,2-4H3/t24-,26?,28+,29-/m0/s1
• InChIKey: ZISVYIIZULIHFK-XWBREPIPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,4aR,5S)-5-(2-{2-[(benzylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carboxylate
• IUPAC Traditional name: methyl (1S,4aR,5S)-5-(2-{2-[(benzylamino)methyl]furan-3-yl}ethyl)-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylate

Database IDs

• PubChem SID: 164245051
• PubChem CID: 15454452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1134496
• LogD (pH = 7.4): 5.84145
• Log P: 6.483964
• Molar Refractivity: 132.5113 cm^3
• Polarizability: 52.301373 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds