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1271728-07-4 molecular structure
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(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-[2-hydroxy(2H2)acetyl]-2,15-dimethyl(4,4,6,8,8,14-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 164966
Molecular Formular: C21H30O4
Molecular Mass: 346.4605
Monoisotopic Mass: 346.21440944
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@H](CC2)C(=O)CO)C)C
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey:
OMFXVFTZEKFJBZ-HJTSIMOOSA-N

Cite this record

CBID:164966 http://www.chembase.cn/molecule-164966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-[2-hydroxy(2H2)acetyl]-2,15-dimethyl(4,4,6,8,8,14-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-[2-hydroxy(2H2)acetyl]-2,15-dimethyl(4,4,6,8,8,14-2H6)tetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
(11β)-11,21-Dihydroxy-pregn-4-ene-3,20-dione-d8
11,21-Dihydroxyprogesterone-d8
17-Deoxycortisol-d8
4-Pregnene-11β,21-diol-3,20-dione-d8
Corticosteron-d8
Kendall's compound B-d8
NSC 9705-d8
Corticosterone-d8 (Major)
CAS Number
1271728-07-4
PubChem SID
162259100
PubChem CID
59476913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C695702 external link Add to cart
PubChem 59476913 external link
Data Source Data ID Price
TRC
C695702 external link Add to cart Please log in.
Data Source Data ID
PubChem 59476913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.864721  H Acceptors
H Donor LogD (pH = 5.5) 2.0225918 
LogD (pH = 7.4) 2.0225914  Log P 2.0225916 
Molar Refractivity 96.0 cm3 Polarizability 37.642807 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow 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
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C695702 external link
Labelled Corticosterone (C695700). Glucocorticoid; an intermediate in the biosynthesis of aldosterone, isolated from the adrenal cortex.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Schmidt, M., et al.: Endocrinol., 150, 2709 (2009)
  • • Bailey, M., et al.: J. Immunol., 182, 7888 (2009)
  • • Brunton, P., et al.: J. Neurosci., 29, 6449 (2009)
  • • Pruett, S., et al.: Toxicol. Sci., 109, 265 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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