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

• ChemBase ID: 188726
• Molecular Formular: C25H39NO3
• Molecular Mass: 401.58206
• Monoisotopic Mass: 401.29299411
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CNC(C)C)C
• InChI: InChI=1S/C25H39NO3/c1-17(2)26-16-21-19(12-15-29-21)9-10-20-18(3)8-11-22-24(20,4)13-7-14-25(22,5)23(27)28-6/h12,15,17,20,22,26H,3,7-11,13-14,16H2,1-2,4-6H3/t20-,22?,24+,25-/m0/s1
• InChIKey: LCUKMHPCBNPUCR-YUSAPHNTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244636
• PubChem CID: 16397173

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.674655
• LogD (pH = 7.4): 4.320326
• Log P: 5.5328736
• Molar Refractivity: 117.0661 cm^3
• Polarizability: 46.379524 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds