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6561-58-6 molecular structure
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(6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-methylheptanoic acid

ChemBase ID: 170337
Molecular Formular: C27H44O3
Molecular Mass: 416.63646
Monoisotopic Mass: 416.32904527
SMILES and InChIs

SMILES:
C1[C@@H](CC2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C(=O)O)C)O
Canonical SMILES:
O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C(=O)O)C)C)C)C1)C
InChI:
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h8,17-18,20-24,28H,5-7,9-16H2,1-4H3,(H,29,30)/t17-,18?,20+,21+,22-,23+,24+,26+,27-/m1/s1
InChIKey:
WVXOMPRLWLXFAP-AMQKJUDNSA-N

Cite this record

CBID:170337 http://www.chembase.cn/molecule-170337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-methylheptanoic acid
IUPAC Traditional name
(6R)-6-[(1S,2R,5S,10S,11S,14R,15R)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-14-yl]-2-methylheptanoic acid
Synonyms
3β-Hydroxycholest-5-en-26-oic Acid
Cholesterol-26-carboxylic Acid
β-Hydroxycholest-5-en-26-oic Acid
3β-Hydroxy-5-cholestenoic Acid
CAS Number
6561-58-6
PubChem SID
164226247
PubChem CID
165511

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H917500 external link Add to cart
PubChem 165511 external link
Data Source Data ID Price
TRC
H917500 external link Add to cart Please log in.
Data Source Data ID
PubChem 165511 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.828921  H Acceptors
H Donor LogD (pH = 5.5) 5.2941804 
LogD (pH = 7.4) 3.5217154  Log P 6.0486145 
Molar Refractivity 122.3078 cm3 Polarizability 48.432766 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
178-180°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H917500 external link
A metabolite of Cholesterol. Elimination of Cholesterol in human endothelial cells.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Prasad, V., et al.: J. Steroid Biochem., 21, 733 (1984)
  • • Duane, W., et al.: J. Clin. Invest., 92, 911 (1984)
  • • Lehmann, J., et al.: J. Biol. Chem., 272, 3137 (1984)
  • • Setchell, K., et al.: J. Clin. Invest., 102, 1690 (1984)
  • • Song, C., et al.: Endocrinology,
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PATENTS

PATENTS

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INTERNET

INTERNET

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