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

• ChemBase ID: 189400
• Molecular Formular: C28H44ClNO3
• Molecular Mass: 478.10686
• Monoisotopic Mass: 477.30097195
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC1CCCCC1)C.Cl
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CNC1CCCCC1)C.Cl
• InChI: InChI=1S/C28H43NO3.ClH/c1-20-11-14-25-27(2,16-8-17-28(25,3)26(30)31-4)23(20)13-12-21-15-18-32-24(21)19-29-22-9-6-5-7-10-22;/h15,18,22-23,25,29H,1,5-14,16-17,19H2,2-4H3;1H/t23-,25?,27+,28-;/m0./s1
• InChIKey: NGYYZGQLVCYUEL-SNSNEHMVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245310
• PubChem CID: 52993651

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5411997
• LogD (pH = 7.4): 5.04238
• Log P: 6.558761
• Molar Refractivity: 128.9129 cm^3
• Polarizability: 51.17809 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds