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

• ChemBase ID: 188999
• Molecular Formular: C28H43NO3
• Molecular Mass: 441.64592
• Monoisotopic Mass: 441.32429424
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CN1CCC(CC1)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCC(CC1)C)C
• InChI: InChI=1S/C28H43NO3/c1-20-11-16-29(17-12-20)19-24-22(13-18-32-24)8-9-23-21(2)7-10-25-27(23,3)14-6-15-28(25,4)26(30)31-5/h13,18,20,23,25H,2,6-12,14-17,19H2,1,3-5H3/t23-,25?,27+,28-/m0/s1
• InChIKey: ZGHHYFNDDMTZKI-GEQJBROBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244909
• PubChem CID: 16397230

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.114301
• LogD (pH = 7.4): 4.73788
• Log P: 6.279924
• Molar Refractivity: 129.884 cm^3
• Polarizability: 51.178066 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