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

• ChemBase ID: 186522
• Molecular Formular: C21H25IN2O2
• Molecular Mass: 464.33987
• Monoisotopic Mass: 464.09607605
• SMILES: [C@]123C(=C([C@@H]4/C(=C/C)/C[N+]([C@H]1C4)(CC3)CC)C=O)Nc1c2cccc1O.[I-]
• Canonical SMILES: O=CC1=C2Nc3c([C@@]42[C@@H]2C[C@H]1/C(=C/C)/C[N+]2(CC4)CC)cccc3O.[I-]
• InChI: InChI=1S/C21H24N2O2.HI/c1-3-13-11-23(4-2)9-8-21-16-6-5-7-17(25)19(16)22-20(21)15(12-24)14(13)10-18(21)23;/h3,5-7,12,14,18H,4,8-11H2,1-2H3,(H-,22,24,25);1H/b13-3+;/t14-,18-,21+,23?;/m0./s1
• InChIKey: DWSMYYYPZHBSDY-GEXHJKCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,11S,12Z,17S)-14-ethyl-12-ethylidene-10-formyl-6-hydroxy-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)-14-ethyl-12-ethylidene-10-formyl-6-hydroxy-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: 164242432
• PubChem CID: 44655188

CALCULATED PROPERTIES

• Acid pKa: 9.747562
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.713584
• LogD (pH = 7.4): -2.5422683
• Log P: -2.7162821
• Molar Refractivity: 113.5563 cm^3
• Polarizability: 37.827686 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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