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

• ChemBase ID: 189155
• Molecular Formular: C27H41NO3
• Molecular Mass: 427.61934
• Monoisotopic Mass: 427.30864418
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN1CCCCC1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCCCC1)C
• InChI: InChI=1S/C27H41NO3/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28/h13,18,22,24H,1,5-12,14-17,19H2,2-4H3/t22-,24?,26+,27-/m0/s1
• InChIKey: FSLAVQGJZYEXIY-CJGRIHGTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245065
• PubChem CID: 16397263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9270718
• LogD (pH = 7.4): 4.613741
• Log P: 5.9929047
• Molar Refractivity: 125.3354 cm^3
• Polarizability: 49.334545 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds