(1R,11S,12Z,17S)-12-ethylidene-10-formyl-6-hydroxy-14-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraen-14-ium iodide

• ChemBase ID: 204384
• Molecular Formular: C20H23IN2O2
• Molecular Mass: 450.31329
• Monoisotopic Mass: 450.08042599
• SMILES: [C@]123C(=C([C@@H]4/C(=C/C)/C[N+]([C@H]1C4)(CC3)C)C=O)Nc1c2cccc1O.[I-]
• Canonical SMILES: O=CC1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=C/C)/C[N+]2(CC4)C)cccc3O.[I-]
• InChI: InChI=1S/C20H22N2O2.HI/c1-3-12-10-22(2)8-7-20-15-5-4-6-16(24)18(15)21-19(20)14(11-23)13(12)9-17(20)22;/h3-6,11,13,17H,7-10H2,1-2H3,(H-,21,23,24);1H/b12-3+;/t13?,17?,20-,22?;/m1./s1
• InChIKey: AUEXYNCBZNPPCZ-JFQUASPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,12Z,17S)-12-ethylidene-10-formyl-6-hydroxy-14-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraen-14-ium iodide
• IUPAC Traditional name: (1R,11S,12Z,17S)-12-ethylidene-10-formyl-6-hydroxy-14-methyl-8,14-diazapentacyclo[9.5.2.0^1,^9.0^2,^7.0^1^4,^1^7]octadeca-2(7),3,5,9-tetraen-14-ium iodide

Database IDs

• PubChem SID: 164260294
• PubChem CID: 44655846

CALCULATED PROPERTIES

• Acid pKa: 9.747563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.070392
• LogD (pH = 7.4): -2.8990762
• Log P: -3.07309
• Molar Refractivity: 108.8077 cm^3
• Polarizability: 35.985207 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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