(1S,4R,5R,14S)-4-hydroxy-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azapentacyclo[8.6.2.11,5.07,17.014,18]nonadeca-7(17),8,10(18)-trien-13-ium oxidanide

• ChemBase ID: 206134
• Molecular Formular: C21H31NO5
• Molecular Mass: 377.47454
• Monoisotopic Mass: 377.2202231
• SMILES: c12c3O[C@@]4(C[C@]2(CC[C@H]2c1c(cc3OC)CC[N+]2(C)C)CC[C@H]4O)OC.[OH-]
• Canonical SMILES: COc1cc2CC[N+]([C@@H]3c2c2c1O[C@]1(OC)C[C@@]2(CC[C@H]1O)CC3)(C)C.[OH-]
• InChI: InChI=1S/C21H30NO4.H2O/c1-22(2)10-7-13-11-15(24-3)19-18-17(13)14(22)5-8-20(18)9-6-16(23)21(12-20,25-4)26-19;/h11,14,16,23H,5-10,12H2,1-4H3;1H2/q+1;/p-1/t14-,16+,20-,21+;/m0./s1
• InChIKey: NABZGQMJEHVLGL-UGGSRWIUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,5R,14S)-4-hydroxy-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azapentacyclo[8.6.2.1^1,^5.0^7,^1^7.0^1^4,^1^8]nonadeca-7(17),8,10(18)-trien-13-ium oxidanide
• IUPAC Traditional name: (1S,4R,5R,14S)-4-hydroxy-5,8-dimethoxy-13,13-dimethyl-6-oxa-13-azapentacyclo[8.6.2.1^1,^5.0^7,^1^7.0^1^4,^1^8]nonadeca-7(17),8,10(18)-trien-13-ium oxidanide

Database IDs

• PubChem SID: 164262044
• PubChem CID: 52993997

CALCULATED PROPERTIES

• Acid pKa: 13.23447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7956128
• LogD (pH = 7.4): -1.7956009
• Log P: -1.7956129
• Molar Refractivity: 111.0552 cm^3
• Polarizability: 39.00262 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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