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1131580-96-5 molecular structure
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(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 and InChIs

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

Cite this record

CBID:157451 http://www.chembase.cn/molecule-157451.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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[8.7.0.02,7.011,15]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[8.7.0.02,7.011,15]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
CAS Number
1131580-96-5
MDL Number
MFCD16652569
PubChem SID
162251588
PubChem CID
71312504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
44042 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 18.293152  LogD (pH = 7.4) 18.293169 
Log P 18.293169  Molar Refractivity 316.3544 cm3
Polarizability 126.33387 Å3 Polar Surface Area 76.15 Å2
Rotatable Bonds 29  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Grade
Selectophore™ expand Show data source
Quality
function tested expand Show data source
Empirical Formula (Hill Notation)
C64H88N2O5S4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 44042 external link
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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