(1S,2S,5R,7R,10R,11S,14R,15R,16S)-14-[(2R)-4-(dioctylcarbamoyl)butan-2-yl]-16-({2-[(diphenylcarbamothioyl)sulfanyl]acetyl}oxy)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-5-yl 5-(thiophen-2-yl)thiophene-2-carboxylate

• ChemBase ID: 157451
• Molecular Formular: C64H88N2O5S4
• Molecular Mass: 1093.65392
• Monoisotopic Mass: 1092.55760793
• SMILES: CCCCCCCCN(CCCCCCCC)C(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]1[C@H]2CC[C@H]2[C@@]1(CC[C@H](C2)OC(=O)c1ccc(s1)c1cccs1)C)OC(=O)CSC(=S)N(c1ccccc1)c1ccccc1)C
• Canonical SMILES: CCCCCCCCN(C(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](OC(=O)CSC(=S)N(c1ccccc1)c1ccccc1)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@H](C2)OC(=O)c1ccc(s1)c1cccs1)C)CCCCCCCC
• InChI: InChI=1S/C64H88N2O5S4/c1-6-8-10-12-14-22-40-65(41-23-15-13-11-9-7-2)59(67)37-30-46(3)52-33-34-53-51-32-31-47-43-50(70-61(69)57-36-35-56(75-57)55-29-24-42-73-55)38-39-63(47,4)54(51)44-58(64(52,53)5)71-60(68)45-74-62(72)66(48-25-18-16-19-26-48)49-27-20-17-21-28-49/h16-21,24-29,35-36,42,46-47,50-54,58H,6-15,22-23,30-34,37-41,43-45H2,1-5H3/t46-,47-,50-,51+,52-,53+,54+,58+,63+,64-/m1/s1
• InChIKey: KKUPIKPCJBDFJI-CHUIGZLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,10R,11S,14R,15R,16S)-14-[(2R)-4-(dioctylcarbamoyl)butan-2-yl]-16-({2-[(diphenylcarbamothioyl)sulfanyl]acetyl}oxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 5-(thiophen-2-yl)thiophene-2-carboxylate
• IUPAC Traditional name: (1S,2S,5R,7R,10R,11S,14R,15R,16S)-14-[(2R)-4-(dioctylcarbamoyl)butan-2-yl]-16-({2-[(diphenylcarbamothioyl)sulfanyl]acetyl}oxy)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-5-yl 5-(thiophen-2-yl)thiophene-2-carboxylate
• Synonyms: (3α,5β,12α)- 3-{[(2,2′-Bithiophen)-5-ylcarbonyl]oxy}-12-{{2-{[(diphenylamino)thioxomethyl]thio}acetyl}oxy}-N,N-dioctyl-cholan-24-amide; Silver ionophore VII; (3α,5β,12α)-3-{[(2,2′-二噻吩)-5-基羰基]氧代}-12-{{2-{[(二苯胺基)硫代甲基]硫代}乙酰基}氧代}-N,N-二辛基-胆甾烷-24-酰胺; 银离子载体 VII

Database IDs

• CAS Number: 1131580-96-5
• MDL Number: MFCD16652569
• PubChem SID: 162251588
• PubChem CID: 71312504

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 18.293152
• LogD (pH = 7.4): 18.293169
• Log P: 18.293169
• Molar Refractivity: 316.3544 cm^3
• Polarizability: 126.33387 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

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): C64H88N2O5S4

DETAILS

Sigma Aldrich - 44042

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH