sulfuric acid (2-cyclohexyl-octahydroindolizin-8-yl)methyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 189199
• Molecular Formular: C25H39NO9S
• Molecular Mass: 529.64346
• Monoisotopic Mass: 529.23455283
• SMILES: S(=O)(=O)(O)O.N12C(CC(C1)C1CCCCC1)C(COC(=O)c1cc(c(c(c1)OC)OC)OC)CCC2
• Canonical SMILES: OS(=O)(=O)O.COc1cc(cc(c1OC)OC)C(=O)OCC1CCCN2C1CC(C2)C1CCCCC1
• InChI: InChI=1S/C25H37NO5.H2O4S/c1-28-22-13-19(14-23(29-2)24(22)30-3)25(27)31-16-18-10-7-11-26-15-20(12-21(18)26)17-8-5-4-6-9-17;1-5(2,3)4/h13-14,17-18,20-21H,4-12,15-16H2,1-3H3;(H2,1,2,3,4)
• InChIKey: VSXXZRQYGJHXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid (2-cyclohexyl-octahydroindolizin-8-yl)methyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: sulfuric acid (2-cyclohexyl-octahydroindolizin-8-yl)methyl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164245109
• PubChem CID: 52993644

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.96594846
• LogD (pH = 7.4): 1.1307855
• Log P: 4.464778
• Molar Refractivity: 120.4764 cm^3
• Polarizability: 47.429863 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: H2SO4
• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds