benzyl[(3-{2-[(5S)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]dimethylazanium chloride

• ChemBase ID: 201519
• Molecular Formular: C31H44ClNO3
• Molecular Mass: 514.13896
• Monoisotopic Mass: 513.30097195
• SMILES: C12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)C1CCc1c(occ1)C[N+](Cc1ccccc1)(C)C)C.[Cl-]
• Canonical SMILES: COC(=O)[C@@]1(C)CCCC2(C1CCC(=C)C2CCc1ccoc1C[N+](Cc1ccccc1)(C)C)C.[Cl-]
• InChI: InChI=1S/C31H44NO3.ClH/c1-23-13-16-28-30(2,18-10-19-31(28,3)29(33)34-6)26(23)15-14-25-17-20-35-27(25)22-32(4,5)21-24-11-8-7-9-12-24;/h7-9,11-12,17,20,26,28H,1,10,13-16,18-19,21-22H2,2-6H3;1H/q+1;/p-1/t26?,28?,30?,31-;/m0./s1
• InChIKey: RQDGCMNXBIHAER-LIEHWRODSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(3-{2-[(5S)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]dimethylazanium chloride
• IUPAC Traditional name: benzyl[(3-{2-[(5S)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}furan-2-yl)methyl]dimethylazanium chloride

Database IDs

• PubChem SID: 164257429
• PubChem CID: 52993897

CALCULATED PROPERTIES

• Acid pKa: 16.282661
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7046752
• LogD (pH = 7.4): 2.7046752
• Log P: 2.7046752
• Molar Refractivity: 153.7196 cm^3
• Polarizability: 55.910908 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds