1-[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]pyridin-1-ium bromide

• ChemBase ID: 202293
• Molecular Formular: C27H36BrNO3
• Molecular Mass: 502.48364
• Monoisotopic Mass: 501.18785602
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(C[n+]2ccccc2)occ1)C.[Br-]
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1C[n+]1ccccc1)C.[Br-]
• InChI: InChI=1S/C27H36NO3.BrH/c1-20-9-12-24-26(2,14-8-15-27(24,3)25(29)30-4)22(20)11-10-21-13-18-31-23(21)19-28-16-6-5-7-17-28;/h5-7,13,16-18,22,24H,1,8-12,14-15,19H2,2-4H3;1H/q+1;/p-1/t22-,24?,26+,27-;/m0./s1
• InChIKey: WSZZCTCGAHNIAC-NHMHNCEGSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258203
• PubChem CID: 52993912

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7645743
• LogD (pH = 7.4): 1.7645743
• Log P: 1.7645743
• Molar Refractivity: 123.2618 cm^3
• Polarizability: 48.18537 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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