(1s,7s,12s,20s)-2,6,13,16,19-pentaoxapentacyclo[18.4.4.47,12.01,20.07,12]dotriacontane

• ChemBase ID: 156102
• Molecular Formular: C27H46O5
• Molecular Mass: 450.65114
• Monoisotopic Mass: 450.33452457
• SMILES: C1C[C@]23OCCCO[C@@]45[C@@](OCCOCCO[C@]2(CCCC3)CC1)(CCCC4)CCCC5
• Canonical SMILES: C1CO[C@]23CCCC[C@@]3(CCCC2)OCCOCCO[C@]23[C@@](OC1)(CCCC3)CCCC2
• InChI: InChI=1S/C27H46O5/c1-5-14-26-15-6-2-11-24(26,10-1)29-18-9-19-30-25-12-3-7-16-27(25,17-8-4-13-25)32-23-21-28-20-22-31-26/h1-23H2/t24-,25-,26+,27+
• InChIKey: ISSCXMQDZJDLSO-PVCJUVKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,7s,12s,20s)-2,6,13,16,19-pentaoxapentacyclo[18.4.4.4^7,^1^2.0^1,^2^0.0^7,^1^2]dotriacontane
• IUPAC Traditional name: (1s,7s,12s,20s)-2,6,13,16,19-pentaoxapentacyclo[18.4.4.4^7,^1^2.0^1,^2^0.0^7,^1^2]dotriacontane
• Synonyms: DD-16-C-5; 2,3:11,12-Didecalino-16-crown-5; 2,6,13,16,19-Pentaoxapentacyclo[18.4.4.47,12.01,20.07,12]dotriacontane; Sodium ionophore IV; 2,3:11,12-双十氢化萘基-16-冠-5; 2,6,13,16,19-五氧杂五环[18.4.4.47,12.01,20.07,12]三十二烷; 钠离子载体 IV

Database IDs

• CAS Number: 172883-29-3
• MDL Number: MFCD00467207
• PubChem SID: 24886294; 162250240
• PubChem CID: 4283241

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.9389644
• LogD (pH = 7.4): 4.9389644
• Log P: 4.9389644
• Molar Refractivity: 125.2941 cm^3
• Polarizability: 50.27762 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C27H46O5

DETAILS

Sigma Aldrich - 71745

General description
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Other Notes
Sodium ionophore which shows an extremely high selectivity for Na over K (1000:1)1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH