sulfuric acid [2-(4-methoxyphenyl)-octahydroindolizin-7-yl]methyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 189139
• Molecular Formular: C26H35NO10S
• Molecular Mass: 553.6218
• Monoisotopic Mass: 553.19816733
• SMILES: S(=O)(=O)(O)O.N12C(CC(C1)c1ccc(cc1)OC)CC(COC(=O)c1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: OS(=O)(=O)O.COc1ccc(cc1)C1CN2C(C1)CC(CC2)COC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C26H33NO6.H2O4S/c1-29-22-7-5-18(6-8-22)20-12-21-11-17(9-10-27(21)15-20)16-33-26(28)19-13-23(30-2)25(32-4)24(14-19)31-3;1-5(2,3)4/h5-8,13-14,17,20-21H,9-12,15-16H2,1-4H3;(H2,1,2,3,4)
• InChIKey: OGQYATVNPICUPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfuric acid [2-(4-methoxyphenyl)-octahydroindolizin-7-yl]methyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: sulfuric acid [2-(4-methoxyphenyl)-octahydroindolizin-7-yl]methyl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164245049
• PubChem CID: 52993639

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.3078077
• LogD (pH = 7.4): 0.7897292
• Log P: 3.797786
• Molar Refractivity: 125.983 cm^3
• Polarizability: 49.145985 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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