(1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17),15-tetraen-4-ium iodide

• ChemBase ID: 204349
• Molecular Formular: C18H24INO3
• Molecular Mass: 429.29253
• Monoisotopic Mass: 429.08009163
• SMILES: [C@]123c4c(O[C@H]1C[C@H](C=C2)O)c(ccc4C[N+](CC3)(C)C)OC.[I-]
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1[C@]3(C=C[C@@H](C1)O)CC[N+](C2)(C)C.[I-]
• InChI: InChI=1S/C18H24NO3.HI/c1-19(2)9-8-18-7-6-13(20)10-15(18)22-17-14(21-3)5-4-12(11-19)16(17)18;/h4-7,13,15,20H,8-11H2,1-3H3;1H/q+1;/p-1/t13-,15-,18-;/m0./s1
• InChIKey: BGQUXEGIISTLGG-CXJNKSCYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraen-4-ium iodide
• IUPAC Traditional name: (1S,12S,14R)-14-hydroxy-9-methoxy-4,4-dimethyl-11-oxa-4-azatetracyclo[8.6.1.0^1,^1^2.0^6,^1^7]heptadeca-6,8,10(17),15-tetraen-4-ium iodide

Database IDs

• PubChem SID: 164260259
• PubChem CID: 11774710

CALCULATED PROPERTIES

• Acid pKa: 14.810189
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9992938
• LogD (pH = 7.4): -2.9992936
• Log P: -2.9992938
• Molar Refractivity: 98.2185 cm^3
• Polarizability: 33.419952 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Genuine Natural Compounds