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

• ChemBase ID: 189154
• Molecular Formular: C26H42ClNO3
• Molecular Mass: 452.06958
• Monoisotopic Mass: 451.28532189
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C)(C)C)C.Cl
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CNC(C)(C)C)C.Cl
• InChI: InChI=1S/C26H41NO3.ClH/c1-18-9-12-22-25(5,14-8-15-26(22,6)23(28)29-7)20(18)11-10-19-13-16-30-21(19)17-27-24(2,3)4;/h13,16,20,22,27H,1,8-12,14-15,17H2,2-7H3;1H/t20-,22?,25+,26-;/m0./s1
• InChIKey: NCQSNQWDWWERLP-YUYCGNNQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245064
• PubChem CID: 52993640

CALCULATED PROPERTIES

• Polarizability: 48.223045 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9055276
• LogD (pH = 7.4): 4.518122
• Log P: 5.8134503
• Molar Refractivity: 121.7043 cm^3

PROPERTIES

Product Information

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