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216167-82-7 molecular structure
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4-[2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenoxy]-4-oxobutanoic acid

ChemBase ID: 177839
Molecular Formular: C35H52O5S2
Molecular Mass: 616.91438
Monoisotopic Mass: 616.32561676
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)SC(Sc1cc(c(c(c1)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C)(C)C)C(C)(C)C)O)C(C)(C)C
Canonical SMILES:
OC(=O)CCC(=O)Oc1c(cc(cc1C(C)(C)C)SC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C)C(C)(C)C
InChI:
InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)
InChIKey:
RKSMVPNZHBRNNS-UHFFFAOYSA-N

Cite this record

CBID:177839 http://www.chembase.cn/molecule-177839.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenoxy]-4-oxobutanoic acid
IUPAC Traditional name
succinobucol
Synonyms
Butanedioic Acid 1-[4-[[1-[[3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl]thio]-1-methylethyl]thio]-2,6-bis(1,1-dimethylethyl)phenyl] Ester
Probucol Monosuccinate
Succinobucol
CAS Number
216167-82-7
PubChem SID
164233749
PubChem CID
216325

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC S688775 external link Add to cart
PubChem 216325 external link
Data Source Data ID Price
TRC
S688775 external link Add to cart Please log in.
Data Source Data ID
PubChem 216325 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.331548  H Acceptors
H Donor LogD (pH = 5.5) 9.110135 
LogD (pH = 7.4) 7.3651347  Log P 10.305213 
Molar Refractivity 179.3038 cm3 Polarizability 69.914154 Å3
Polar Surface Area 83.83 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - S688775 external link
An antioxidant and anti-inflammatory.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cyprus, T., et al.: Devel. Cardiovas. Med., 258, 227 (2006)
  • • Wu, B., et al.: Arteriosclero., Thrombo., Vasc. Biol., 29, 1537 (2006)
  • • Stocker, R., et al.: Curr. Opinion Lipidol., 20, 227 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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