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1246302-80-6 molecular structure
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(1S,2R,5S,6R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(2H3)methyl(6,7,7,7-2H4)heptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,6-diol

ChemBase ID: 170340
Molecular Formular: C27H46O2
Molecular Mass: 402.65294
Monoisotopic Mass: 402.34978071
SMILES and InChIs

SMILES:
C1[C@@H]([C@@H](C2=CC[C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@@H](CCCC(C)C)C)C)O)O
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H]([C@@H]2O)O)C)C
InChI:
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-11-12-21-19-9-10-23-25(29)24(28)14-16-27(23,5)22(19)13-15-26(20,21)4/h10,17-22,24-25,28-29H,6-9,11-16H2,1-5H3/t18-,19+,20-,21+,22+,24+,25-,26-,27-/m1/s1
InChIKey:
CZDKQKOAHAICSF-JSAMMMMSSA-N

Cite this record

CBID:170340 http://www.chembase.cn/molecule-170340.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,6R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-(2H3)methyl(6,7,7,7-2H4)heptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-7-ene-5,6-diol
IUPAC Traditional name
4β-hydroxy-cholesterol(d7)
Synonyms
(3β,4β)-Cholest-5-ene-3,4-diol-d7
Cholest-5-ene-3β,4β-diol-d7
3β,4β-Dihydroxycholest-5-ene-d7
cis-3,4-Dihydroxy-5-cholestene-d7
cis-5-Cholestene-3,4-diol-d7
4β-Hydroxy Cholesterol-d7
CAS Number
1246302-80-6
PubChem SID
164226250
PubChem CID
3247052

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H917982 external link Add to cart
PubChem 3247052 external link
Data Source Data ID Price
TRC
H917982 external link Add to cart Please log in.
Data Source Data ID
PubChem 3247052 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.5001745  H Acceptors
H Donor LogD (pH = 5.5) 6.193893 
LogD (pH = 7.4) 6.1938925  Log P 6.193893 
Molar Refractivity 121.824 cm3 Polarizability 48.564686 Å3
Polar Surface Area 40.46 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
Ethyl Acetate expand Show data source
Apperance
White Solid expand Show data source
Melting Point
154-159°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 - H917982 external link
4β-Hydroxy Cholesterol-d7 is a labelled metabolite of Cholesterol. It is formed from Cholesterol by the drug-metabolizing enzyme cytochrome P 450 3A4. A potential ligand for the nuclear receptor LXR and also a new endogenous CYP3A marker.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Breuer, O., et al.: J. Lipid Res., 36, 2275 (1995)
  • • Pikuleva, I., et al.: J. Biol. Chem., 273, 18153 (1995)
  • • Chawla, A., et al.: Science, 294, 1866 (1995)
  • • Bodin, K., et al.: J. Biol. Chem., 276, 38685 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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