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25876-54-4 molecular structure
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(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 170169
Molecular Formular: C27H44O2
Molecular Mass: 400.63706
Monoisotopic Mass: 400.33413065
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H]([C@H](C2)O)[C@H]2[C@](CC1)([C@H](CC2)[C@@H](CCCC(C)C)C)C)C
Canonical SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H](O)CC2=CC(=O)CC[C@]12C)C)C
InChI:
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey:
IOIZWEJGGCZDOL-BXLWXSRCSA-N

Cite this record

CBID:170169 http://www.chembase.cn/molecule-170169.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,9S,10S,11S,14R,15R)-9-hydroxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
(7β)-7-Hydroxycholest-4-en-3-one
4-7β-Hydroxycholestenone
7β-Hydroxy-4-cholesten-3-one
CAS Number
25876-54-4
PubChem SID
164226079
PubChem CID
5284280

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H825125 external link Add to cart
PubChem 5284280 external link
Data Source Data ID Price
TRC
H825125 external link Add to cart Please log in.
Data Source Data ID
PubChem 5284280 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.141195  H Acceptors
H Donor LogD (pH = 5.5) 6.37137 
LogD (pH = 7.4) 6.3713703  Log P 6.3713703 
Molar Refractivity 121.1576 cm3 Polarizability 48.014973 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
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 - H825125 external link
A metabolite of Cholesterol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Connor, W., et al.: J, Clin. Invest., 48, 1363 (1969)
  • • Nestel, P., et al.: Metabolism, 24, 189 (1969)
  • • Ellegard, L., et al.: Eur. J. Clin. Nutr., 45, 451 (1969)
  • • Pedersen, A., et al.: J. Lipid Res., 41, 1901 (1969)
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PATENTS

PATENTS

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INTERNET

INTERNET

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