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567-02-2 molecular structure
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2-hydroxy-1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

ChemBase ID: 134338
Molecular Formular: C21H34O3
Molecular Mass: 334.49286
Monoisotopic Mass: 334.25079495
SMILES and InChIs

SMILES:
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)CO)C)O
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O
InChI:
InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1
InChIKey:
CYKYBWRSLLXBOW-GDYGHMJCSA-N

Cite this record

CBID:134338 http://www.chembase.cn/molecule-134338.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-1-[(1S,2S,5R,7S,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one
IUPAC Traditional name
tetrahydrodeoxycorticosterone
Synonyms
21-Hydroxyallopregnanolone
5α-Pregnane-3α,21-diol-20-one
5α-THDOC
Allopregnane-3α,21-diol-20-one
Allotetrahydrodeoxycorticosterone
3α,21-Dihydroxy-5α-pregnan-20-one
CAS Number
567-02-2
EC Number
209-300-8
MDL Number
MFCD00051144
PubChem SID
162228614
24278624
PubChem CID
101771

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
P2016 external link Add to cart Please log in.
Data Source Data ID
PubChem 101771 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.864726  H Acceptors
H Donor LogD (pH = 5.5) 3.16969 
LogD (pH = 7.4) 3.1696897  Log P 3.16969 
Molar Refractivity 94.6089 cm3 Polarizability 37.801956 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
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
Gene Information
human ... GABRA1(2554), GABRA2(2555), GABRA3(2556), GABRA4(2557), GABRA5(2558), GABRA6(2559), GABRB1(2560), GABRB2(2561), GABRB3(2562)rat ... Gabra2(29706) expand Show data source
Purity
≥95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P2016 external link
Biochem/physiol Actions
Positive allosteric modulator of GABAA receptors.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P2016.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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