(1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8,15-dimethyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-15-ium iodide

• ChemBase ID: 205017
• Molecular Formular: C21H29IN2O2
• Molecular Mass: 468.37163
• Monoisotopic Mass: 468.12737618
• SMILES: [N+]12([C@@H]3C4[C@H]([C@]5([C@@H](N(c6c5cccc6)C)C1C[C@@H]4[C@@H]([C@H]2O)CC)C3)O)C.[I-]
• Canonical SMILES: CC[C@H]1[C@H]2CC3[N+]([C@@H]1O)([C@@H]1C2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1)C.[I-]
• InChI: InChI=1S/C21H29N2O2.HI/c1-4-11-12-9-15-18-21(13-7-5-6-8-14(13)22(18)2)10-16(17(12)19(21)24)23(15,3)20(11)25;/h5-8,11-12,15-20,24-25H,4,9-10H2,1-3H3;1H/q+1;/p-1/t11-,12+,15?,16-,17?,18-,19-,20+,21+,23?;/m0./s1
• InChIKey: DVXCPMVDGCXNBF-JLGNRGRJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8,15-dimethyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium iodide
• IUPAC Traditional name: (1R,9R,12S,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8,15-dimethyl-8,15-diazahexacyclo[14.2.1.0^1,^9.0^2,^7.0^1^0,^1^5.0^1^2,^1^7]nonadeca-2,4,6-trien-15-ium iodide

Database IDs

• PubChem SID: 164260927
• PubChem CID: 52993972

CALCULATED PROPERTIES

• Acid pKa: 12.018682
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3115268
• LogD (pH = 7.4): -2.3113303
• Log P: -2.311529
• Molar Refractivity: 108.4794 cm^3
• Polarizability: 38.06645 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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