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

• ChemBase ID: 205179
• Molecular Formular: C28H43IN2O2
• Molecular Mass: 566.55769
• Monoisotopic Mass: 566.23692663
• SMILES: [N+]12([C@@H]3C4[C@H](C5([C@@H](N(c6c5cccc6)C)C1C[C@H]4[C@@H]([C@H]2O)CC)C3)O)CCCCCCCC.[I-]
• Canonical SMILES: CCCCCCCC[N+]12[C@H](O)[C@@H](CC)[C@H]3C4[C@@H]1CC1([C@H](C2C3)N(C)c2c1cccc2)[C@@H]4O.[I-]
• InChI: InChI=1S/C28H43N2O2.HI/c1-4-6-7-8-9-12-15-30-22-16-19(18(5-2)27(30)32)24-23(30)17-28(26(24)31)20-13-10-11-14-21(20)29(3)25(22)28;/h10-11,13-14,18-19,22-27,31-32H,4-9,12,15-17H2,1-3H3;1H/q+1;/p-1/t18-,19-,22?,23-,24?,25-,26-,27+,28?,30?;/m0./s1
• InChIKey: CTTISYUXDPERBE-QRKNNXBWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (9R,12R,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-octyl-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: (9R,12R,13S,14R,16S,18S)-13-ethyl-14,18-dihydroxy-8-methyl-15-octyl-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: 164261089
• PubChem CID: 52993976

CALCULATED PROPERTIES

• Acid pKa: 12.01454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.790647
• LogD (pH = 7.4): 0.79084516
• Log P: 0.7906448
• Molar Refractivity: 140.757 cm^3
• Polarizability: 50.96467 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Description: Stereoisomers
• Classification: Rare Derivatives of Natural Compounds