(12R,13S)-13-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: 192277
• Molecular Formular: C18H24INO3
• Molecular Mass: 429.29253
• Monoisotopic Mass: 429.08009163
• SMILES: C123c4c(O[C@H]1[C@@H](O)CC=C3)c(ccc4C[N+](CC2)(C)C)OC.[I-]
• Canonical SMILES: COc1ccc2c3c1O[C@@H]1C3(C=CC[C@@H]1O)CC[N+](C2)(C)C.[I-]
• InChI: InChI=1S/C18H24NO3.HI/c1-19(2)10-9-18-8-4-5-13(20)17(18)22-16-14(21-3)7-6-12(11-19)15(16)18;/h4,6-8,13,17,20H,5,9-11H2,1-3H3;1H/q+1;/p-1/t13-,17-,18?;/m0./s1
• InChIKey: WVSFXHHRDQRYCZ-NMXXAUTRSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (12R,13S)-13-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: (12R,13S)-13-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: 164248187
• PubChem CID: 52993742

CALCULATED PROPERTIES

• Acid pKa: 14.08295
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7705922
• LogD (pH = 7.4): -2.7705905
• Log P: -2.7705925
• Molar Refractivity: 98.1081 cm^3
• Polarizability: 33.419823 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: Derivatives & analogs of Natural Compounds