(1R,2S,6R,9S,10R,11S,14S,15S,17S,18S,20R,23R,24S)-17,20-dihydroxy-4,6,10,23-tetramethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-4-ium iodide

• ChemBase ID: 206822
• Molecular Formular: C28H48INO2
• Molecular Mass: 557.59069
• Monoisotopic Mass: 557.27297778
• SMILES: [N+]12([C@H]([C@@H]([C@@H]3[C@H]([C@H]4[C@H]([C@H]5[C@@H]([C@@]6([C@@H]([C@H](C5)O)C[C@@H](CC6)O)C)C4)CC3)C1)C)CC[C@H](C2)C)C.[I-]
• Canonical SMILES: O[C@@H]1CC[C@]2([C@H](C1)[C@@H](O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CC[C@H]1[C@H]2C[N+]2(C)C[C@H](C)CC[C@H]2[C@@H]1C)C.[I-]
• InChI: InChI=1S/C28H48NO2.HI/c1-16-5-8-26-17(2)19-6-7-20-21(23(19)15-29(26,4)14-16)12-24-22(20)13-27(31)25-11-18(30)9-10-28(24,25)3;/h16-27,30-31H,5-15H2,1-4H3;1H/q+1;/p-1/t16-,17-,18-,19-,20-,21-,22+,23-,24+,25-,26+,27+,28-,29?;/m1./s1
• InChIKey: RWOKFEHVJSBJSR-ZMVFCEJZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,9S,10R,11S,14S,15S,17S,18S,20R,23R,24S)-17,20-dihydroxy-4,6,10,23-tetramethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-4-ium iodide
• IUPAC Traditional name: (1R,2S,6R,9S,10R,11S,14S,15S,17S,18S,20R,23R,24S)-17,20-dihydroxy-4,6,10,23-tetramethyl-4-azahexacyclo[12.11.0.0^2,^1^1.0^4,^9.0^1^5,^2^4.0^1^8,^2^3]pentacosan-4-ium iodide

Database IDs

• PubChem SID: 164262732
• PubChem CID: 52994010

CALCULATED PROPERTIES

• Acid pKa: 14.751597
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.24597482
• LogD (pH = 7.4): -0.24597445
• Log P: -0.24597482
• Molar Refractivity: 137.8462 cm^3
• Polarizability: 50.63498 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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