ethyl 12-(2-{[(2R,3R)-3-{[(12-ethoxy-12-oxododecyl)(methyl)carbamoyl]methoxy}butan-2-yl]oxy}-N-methylacetamido)dodecanoate

• ChemBase ID: 158330
• Molecular Formular: C38H72N2O8
• Molecular Mass: 684.98688
• Monoisotopic Mass: 684.52886727
• SMILES: CCOC(=O)CCCCCCCCCCCN(C)C(=O)CO[C@H](C)[C@@H](C)OCC(=O)N(C)CCCCCCCCCCCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCCCCCCCCCCN(C(=O)CO[C@@H]([C@H](OCC(=O)N(CCCCCCCCCCCC(=O)OCC)C)C)C)C
• InChI: InChI=1S/C38H72N2O8/c1-7-45-37(43)27-23-19-15-11-9-13-17-21-25-29-39(5)35(41)31-47-33(3)34(4)48-32-36(42)40(6)30-26-22-18-14-10-12-16-20-24-28-38(44)46-8-2/h33-34H,7-32H2,1-6H3/t33-,34-/m1/s1
• InChIKey: CJAONIOAQZUHPN-KKLWWLSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 12-(2-{[(2R,3R)-3-{[(12-ethoxy-12-oxododecyl)(methyl)carbamoyl]methoxy}butan-2-yl]oxy}-N-methylacetamido)dodecanoate
• IUPAC Traditional name: ethyl 12-(2-{[(2R,3R)-3-{[(12-ethoxy-12-oxododecyl)(methyl)carbamoyl]methoxy}butan-2-yl]oxy}-N-methylacetamido)dodecanoate
• Synonyms: ETH 1001; (-)-(R,R)-N,N′-Bis-[11-(ethoxycarbonyl)undecyl]-N,N′,4,5-tetramethyl-3,6-dioxaoctane-diamide; Diethyl N,N′-[(4R,5R)-4,5-dimethyl-1,8-dioxo-3,6-dioxaoctamethylene]bis(12-methylaminododecanoate); Calcium ionophore I; (-)-(R,R)-N,N′-二-[11-(乙氧羰基)十一烷基]-N,N′,4,5-四甲基-3,6-二氧杂辛烷-二酰胺; 二乙基N,N′-[(4R,5R)-4,5-二甲基-1,8-二氧代-3,6-二氧杂亚辛基]双(12-甲氨基月桂酸酯); 钙离子载体 I

Database IDs

• CAS Number: 58801-34-6
• EC Number: 261-449-8
• MDL Number: MFCD00042943
• Beilstein Number: 2343275
• PubChem SID: 162252466; 24852716
• PubChem CID: 14009349

CALCULATED PROPERTIES

• Acid pKa: 19.53726
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.273327
• LogD (pH = 7.4): 7.273327
• Log P: 7.273327
• Molar Refractivity: 192.0234 cm^3
• Polarizability: 76.05977 Å^3
• Polar Surface Area: 111.68 Å^2
• Rotatable Bonds: 35
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99.0%; ≥99.0% (HPLC)
• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C38H72N2O8

DETAILS

Sigma Aldrich - 21192

General description
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Other Notes
Used as ionophore in membrane electrodes for the determination of Ca2+-activities1; Useful for transport studies in biological membranes2,3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH