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56-47-3 molecular structure
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2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethyl acetate

ChemBase ID: 53507
Molecular Formular: C23H32O4
Molecular Mass: 372.49778
Monoisotopic Mass: 372.2300595
SMILES and InChIs

SMILES:
[C@]12(C)[C@H]([C@H]3[C@H](CC2)[C@]2(C)C(=CC(=O)CC2)CC3)CC[C@@H]1C(=O)COC(=O)C
Canonical SMILES:
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1
InChIKey:
VPGRYOFKCNULNK-ACXQXYJUSA-N

Cite this record

CBID:53507 http://www.chembase.cn/molecule-53507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-14-yl]-2-oxoethyl acetate
2-[(1S,2R,10S,11S,14S,15S)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl]-2-oxoethyl acetate
IUPAC Traditional name
deoxycorticosterone acetate
Synonyms
Δ4-Pregnen-21-ol-3, 20-dione 21-acetate
21-Acetoxy-4-pregnene-3,20-dione
21-Acetoxyprogesterone
21-Hydroxy-4-pregnene-3,20-dione 21-acetate
21-Hydroxyprogesterone 21-acetate
Cortexone acetate
DOC acetate
11-DEOXYCORTICOSTERONE ACETATE
3,20-Dioxopregn-4-en-21-yl acetate
DESOXYCORTICOSTERONE ACETATE
Deoxycorticosterone acetate
11-Deoxycorticosterone acetate
4-Pregnen-21-ol-3,20-dione 21-acetate
Deoxycorticosterone acetate
21-(Acetyloxy)-pregn-4-ene-3,20-dione
11-Deoxycorticosterone 21-Acetate
21-Acetoxy-3,20-diketopregn-4-ene
21-Acetoxypregn-4-en-3,20-dione
21-Hydroxypregn-4-ene-3,20-dione Acetate
Arcort
Bio-Corten
Cortacet
Cortate
Cortenil
Cortesan
Cortifar
Cortigen
Cortinaq
Cortiron
Cortivis
Cortixyl
DCA
DOCA
Decorten
Decortin
Decosteron
Decosterone
Decostrate
Deoxy Corticosterone Acetate
11-去氧皮质酮乙酸酯
21-乙酰氧基孕甾-4-烯-3,20-二酮
21-羟基孕甾-4-烯-3,20-二酮-21-醋酸酯
21-羟基孕酮-21-乙酸酯
DOC 乙酸酯
乙酸脱氧肾上腺皮质固酮
孕甾-4-烯-21-醇-3,20-二酮-21-醋酸酯
脱氧皮质酮醋酸酯
醋酸去氧皮质酮
CAS Number
56-47-3
EC Number
200-275-9
MDL Number
MFCD00003660
Beilstein Number
2570798
PubChem SID
24894065
24858764
162058270
24870071
PubChem CID
5952

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.183268  H Acceptors
H Donor LogD (pH = 5.5) 3.7724817 
LogD (pH = 7.4) 3.7724817  Log P 3.7724817 
Molar Refractivity 103.559 cm3 Polarizability 40.84742 Å3
Polar Surface Area 60.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
acetone: soluble (1 in 30) expand Show data source
alcohol: soluble (1 in 50) expand Show data source
Chloroform expand Show data source
chloroform: freely soluble expand Show data source
dioxane: slightly soluble expand Show data source
H2O: insoluble expand Show data source
Methanol expand Show data source
vegetable oils: slightly soluble expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
154-160 expand Show data source
155-161 °C expand Show data source
157-161°C expand Show data source
Optical Rotation
[α]20/D +175±4°, c = 1% in dioxane expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C), Protect from light expand Show data source
Storage Warning
IRRITANT expand Show data source
RTECS
HG0525000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Target
Others expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
99% expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Salt Data
Free Base expand Show data source
Certificate of Analysis
Download expand Show data source
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Empirical Formula (Hill Notation)
C23H32O4 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 05211115 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02101497 external link
Purity: 99%
Light Sensitive
Crystalline
Sigma Aldrich - 46347 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC
Toronto Research Chemicals - D232595 external link
Adrenocortical/mineralocorticoid Steroid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Quigley, J., et al.: Clin. Exper. Pharmacol. Physiol., 36, 724 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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