(1S,15R,17S,18S,19R)-17,18-bis(acetyloxy)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2(10),3,8-trien-12-ium iodide

• ChemBase ID: 204935
• Molecular Formular: C21H26INO6
• Molecular Mass: 515.33871
• Monoisotopic Mass: 515.08048556
• SMILES: [N+]12([C@H]3[C@H](c4c(C1)cc1c(c4)OCO1)[C@@H]([C@H](C[C@H]3CC2)OC(=O)C)OC(=O)C)C.[I-]
• Canonical SMILES: CC(=O)O[C@@H]1[C@@H](OC(=O)C)C[C@@H]2[C@@H]3[C@@H]1c1cc4OCOc4cc1C[N+]3(C)CC2.[I-]
• InChI: InChI=1S/C21H26NO6.HI/c1-11(23)27-18-6-13-4-5-22(3)9-14-7-16-17(26-10-25-16)8-15(14)19(20(13)22)21(18)28-12(2)24;/h7-8,13,18-21H,4-6,9-10H2,1-3H3;1H/q+1;/p-1/t13-,18+,19+,20-,21-,22?;/m1./s1
• InChIKey: ISDHBBVKXLZTBO-VHMLDPCUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,15R,17S,18S,19R)-17,18-bis(acetyloxy)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8-trien-12-ium iodide
• IUPAC Traditional name: (1S,15R,17S,18S,19R)-17,18-bis(acetyloxy)-12-methyl-5,7-dioxa-12-azapentacyclo[10.6.1.0^2,^1^0.0^4,^8.0^1^5,^1^9]nonadeca-2(10),3,8-trien-12-ium iodide

Database IDs

• PubChem SID: 164260845
• PubChem CID: 52993971

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.9460337
• Log P: -2.9460337
• Molar Refractivity: 109.7792 cm^3
• Polarizability: 39.433353 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 18.019115
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9460337

PROPERTIES

Product Information

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