{[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl}trimethylazanium iodide

• ChemBase ID: 203385
• Molecular Formular: C18H30INO3
• Molecular Mass: 435.34017
• Monoisotopic Mass: 435.12704183
• SMILES: [C@@H]12[C@@]34[C@H](C(C(=O)O3)C[N+](C)(C)C)CC[C@H]([C@@H]4CC[C@]2(O1)C)C.[I-]
• Canonical SMILES: O=C1O[C@@]23[C@H](C1C[N+](C)(C)C)CC[C@H]([C@@H]2CC[C@@]1([C@H]3O1)C)C.[I-]
• InChI: InChI=1S/C18H30NO3.HI/c1-11-6-7-14-12(10-19(3,4)5)15(20)21-18(14)13(11)8-9-17(2)16(18)22-17;/h11-14,16H,6-10H2,1-5H3;1H/q+1;/p-1/t11-,12?,13+,14+,16-,17-,18-;/m1./s1
• InChIKey: PZPXLIKNYSHJRY-ZKXLYNDHSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-4-yl]methyl}trimethylazanium iodide
• IUPAC Traditional name: {[(1R,5S,8R,9S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.0^1,^5.0^1^2,^1^4]tetradecan-4-yl]methyl}trimethylazanium iodide

Database IDs

• PubChem SID: 164259295
• PubChem CID: 52993940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.028504
• LogD (pH = 7.4): -2.028504
• Log P: -2.028504
• Molar Refractivity: 95.3432 cm^3
• Polarizability: 33.893894 Å^3
• Polar Surface Area: 38.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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