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1253-84-5 molecular structure
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(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecane-5,7,8-triol

ChemBase ID: 112774
Molecular Formular: C27H48O3
Molecular Mass: 420.66822
Monoisotopic Mass: 420.3603454
SMILES and InChIs

SMILES:
O[C@H]1CC[C@@]2([C@@H]3[C@H]([C@@H]4CC[C@@H]([C@@]4(C)CC3)[C@H](C)CCCC(C)C)C[C@@H](O)[C@@]2(O)C1)C
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C[C@H]([C@@]2([C@]1(C)CC[C@@H](C2)O)O)O)C)C
InChI:
InChI=1S/C27H48O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,28-30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24-,25-,26-,27+/m1/s1
InChIKey:
YMMFNKXZULYSOQ-RUXQDQFYSA-N

Cite this record

CBID:112774 http://www.chembase.cn/molecule-112774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.0?,?.0??,??]heptadecane-5,7,8-triol
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadecane-5,7,8-triol
IUPAC Traditional name
cholestane-3β-5α,6β-triol
Synonyms
CHOLESTANE-3β,5α,6β-TRIOL
(3β,5α,6β)-Cholestane-3,5,6-triol
3β-Hydroxycholestane-5α,6β-diol
5α,6β-Dihydroxycholestanol
Cholesta-3β,5α,6β-triol
Cholestane-3β,5α,6β-triol
NSC 124751
NSC 18178
3β,5α,6β-Trihydroxycholestane
CAS Number
1253-84-5
PubChem SID
162097641
PubChem CID
91498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 91498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five false 
Acid pKa 13.287488  H Acceptors
H Donor LogD (pH = 5.5) 5.211471 
LogD (pH = 7.4) 5.2114706  Log P 5.211471 
Molar Refractivity 122.6125 cm3 Polarizability 49.40406 Å3
Polar Surface Area 60.69 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
226-231°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals TRC TRC
MP Biomedicals - 05225755 external link
MP Biomedicals Rare Chemical collection
Toronto Research Chemicals - T795100 external link
Cholesterol analog. Useful for treatment of hyperlipemia, arteriosclerosis, diabetes, obesity.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Watson, K., et al.: J. Clin. Invest., 93, 2106 (1994)
  • • Wada, T., et al.: Circ. Res., 84, 166 (1994)
  • • Engelse, M., et al.: Cardiovasc. Res., 52, 281 (1994)
  • • Landis, M., et al.: J. Biol. Chem., 277, 4713 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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