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83199-47-7 molecular structure
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(1S,2R,5S,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-en-5-ol

ChemBase ID: 135525
Molecular Formular: C27H46O
Molecular Mass: 386.65354
Monoisotopic Mass: 386.35486609
SMILES and InChIs

SMILES:
CC(CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)O)C)C)C
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](C2)O)C)C
InChI:
InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey:
HVYWMOMLDIMFJA-DPAQBDIFSA-N

Cite this record

CBID:135525 http://www.chembase.cn/molecule-135525.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,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-en-5-ol
IUPAC Traditional name
cholesterol(d7)
Synonyms
Cholesterol-25,26,26,26,27,27,27-d7
Cholesterol-25,26,26,26,27,27,27-d7
(3β)-Cholest-5-en-3-ol-d7
(-)-Cholesterol-d7
3β-Hydroxycholest-5-ene-d7
5:6-Cholesten-3β-ol-d7
Cholest-5-en-3β-ol-d7
Cholesterin-d7
Cholesteryl-d7 Αlcohol-d7
Dythol-d7
Lidinit-d7
Lidinite-d7
NSC 8798-d7
Provitamin D-d7
5-Cholesten-3β-ol-d7
Cholesterol-d7
胆固醇-25,26,26,26,27,27,27-d7
CAS Number
83199-47-7
MDL Number
MFCD00209700
PubChem SID
162229799
PubChem CID
5314029

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5314029 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.20429  H Acceptors
H Donor LogD (pH = 5.5) 7.112889 
LogD (pH = 7.4) 7.112889  Log P 7.112889 
Molar Refractivity 120.6165 cm3 Polarizability 47.977962 Å3
Polar Surface Area 20.23 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 to Off-White Solid expand Show data source
Melting Point
141-143°C expand Show data source
147-149 °C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Certificate of Analysis
Download expand Show data source
Mol. Weight
mol wt 393.63 (atom % calculation) expand Show data source
Empirical Formula (Hill Notation)
C27D7H39O expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C432503 external link
Labelled Cholesterol (C432501). Cholesterol is the principal sterol of the higher animals. Cholesterol was found in all body tissues, especial in the brain, spinal cord, and in animal fats or oils. Cholesterol is the main constituent of gallstones.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Rosin, Z., et al.: Physiol. Chem., 124, 282 (1923)
  • • Schoenheimer, et al.: J. Biol. Chem., 105, 355 (1923)
  • • Gemant, et al.: Life Sci., 1, 233 (1923)
  • • Johnson, K., et al.: 4, 457 (1923)
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PATENTS

PATENTS

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INTERNET

INTERNET

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