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

• ChemBase ID: 189182
• 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(CN2C(C)CCCC2)occ1)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CN1CCCCC1C)C
• InChI: InChI=1S/C28H43NO3/c1-20-10-13-25-27(3,15-8-16-28(25,4)26(30)31-5)23(20)12-11-22-14-18-32-24(22)19-29-17-7-6-9-21(29)2/h14,18,21,23,25H,1,6-13,15-17,19H2,2-5H3/t21?,23-,25?,27+,28-/m0/s1
• InChIKey: KXDYHZVEOJTNPL-LEWGKOBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245092
• PubChem CID: 16397268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1943831
• LogD (pH = 7.4): 4.774145
• Log P: 6.4094796
• Molar Refractivity: 129.7542 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