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641-77-0 molecular structure
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(1S,2R,10S,11S,14R,15S,17S)-14-acetyl-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 133612
Molecular Formular: C21H30O4
Molecular Mass: 346.4605
Monoisotopic Mass: 346.21440944
SMILES and InChIs

SMILES:
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)O)C)O
Canonical SMILES:
O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C
InChI:
InChI=1S/C21H30O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey:
LCZBQMKVFQNSJR-UJPCIWJBSA-N

Cite this record

CBID:133612 http://www.chembase.cn/molecule-133612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14R,15S,17S)-14-acetyl-14,17-dihydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
21-deoxyhydrocortisone
Synonyms
11β,17α-Dihydroxy-4-pregnene-3,20-dione
11β,17α-Dihydroxyprogesterone
21-Desoxycortisol
4-Pregnene-11β,17α-diol-3,20-dione
21-Deoxycortisol
(11β)-11,17-Dihydroxypregn-4-ene-3,20-dione
11β,17-Dihydroxypogesterone
11β,17α-Dihydroxypregn-4-ene-3,20-dione
21-Dehydrohydrocortisone
21-Deoxyhydrocortisone
Pregn-4-ene-11β,17α-diol-3,20-dione
21-Deoxy Cortisol
CAS Number
641-77-0
EC Number
211-375-7
MDL Number
MFCD00056476
PubChem SID
24899039
162227889
PubChem CID
92827

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 92827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.692432  H Acceptors
H Donor LogD (pH = 5.5) 2.0924144 
LogD (pH = 7.4) 2.0924122  Log P 2.0924144 
Molar Refractivity 95.6978 cm3 Polarizability 37.642807 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - P9521 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P9521.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - D232605 external link
A metabolite of Fluticasone propionate (F599500).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Li, S., et al.: Science, 303, 540 (2004)
  • • Fliri, A., et al.: J. Med. Chem., 48, 6918 (2004)
  • • Ekins, S., et al.: J. Pharmacol. Toxicol. Methods, 53, 38 (2004)
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PATENTS

PATENTS

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INTERNET

INTERNET

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