(3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone

• ChemBase ID: 156466
• Molecular Formular: C54H90N6O18
• Molecular Mass: 1111.3218
• Monoisotopic Mass: 1110.63116007
• SMILES: C[C@H]1C(=O)N[C@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@H](C(=O)O[C@@H](C(=O)N[C@@H](C(=O)O[C@H](C(=O)N[C@@H](C(=O)O[C@@H](C(=O)N[C@H](C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
• Canonical SMILES: C[C@@H]1OC(=O)[C@H](NC(=O)[C@H](OC(=O)[C@@H](NC(=O)[C@H](C)OC(=O)[C@H](NC(=O)[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](OC(=O)[C@@H](NC(=O)[C@H](OC(=O)[C@H](NC1=O)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1
• InChIKey: FCFNRCROJUBPLU-DNDCDFAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,6S,9R,12R,15S,18S,21R,24R,27S,30S,33R,36R)-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
• IUPAC Traditional name: (3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S,36S)-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
• Synonyms: Potassium ionophore I - cocktail B; 钾离子载体 I - 混合物 B

Database IDs

• MDL Number: MFCD00145149
• Beilstein Number: 78657
• PubChem SID: 162250604
• PubChem CID: 3000706

CALCULATED PROPERTIES

• Acid pKa: 11.189129
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 5.924192
• LogD (pH = 7.4): 5.92413
• Log P: 5.9241924
• Molar Refractivity: 276.8304 cm^3
• Polarizability: 111.62216 Å^3
• Polar Surface Area: 332.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312
• GHS Precautionary statements: P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: Selectophore™

DETAILS

Sigma Aldrich - 60398

Components
Composition:Potassium Ionophore (60403) 5.00 wt %1,2-Dimethyl-3-nitrobenzene (40870) 93.0 wt %Potassium tetrakis(4-chlorophenyl)borate (60591) 2.00 wt%
General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH