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567-03-3 molecular structure
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2-hydroxy-1-[(1S,2S,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethan-1-one

ChemBase ID: 131541
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+/m1/s1
InChIKey:
CYKYBWRSLLXBOW-DATPGIFZSA-N

Cite this record

CBID:131541 http://www.chembase.cn/molecule-131541.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-1-[(1S,2S,5R,7R,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
2-hydroxy-1-[(1S,2S,5R,7R,10R,11S,14S,15S)-5-hydroxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]ethanone
Synonyms
21-Hydroxypregnanolone
3α,21-Dihydroxy-5β-pregnan-20-one
5β-Pregnane-3α,21-diol-20-one
Tetrahydro DOC
Tetrahydrodeoxycorticosterone
3α,5β-Tetrahydrodeoxycorticosterone
5β-Pregnan-3α,21-diol-20-one
Tetrahydrodeoxycorticosterone
Tetrahydro 11-Deoxycorticosterone
(3α,5β)-3,21-Dihydroxypregnan-20-one
α,21-Dihydroxy-5β-pregnan-20-one
, 11-Deoxytetrahydrocorticosterone
Deoxytetrahydrocorticosterone
CAS Number
567-03-3
EC Number
209-301-3
PubChem SID
162225819
PubChem CID
9974162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 9974162 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 Product Information Bioassay(PubChem)
MSDS Link
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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
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T293270 external link
Tetrahydro 11-Deoxycorticosterone is a metabolite of 11-Deoxycorticosterone (DOC) (D232590).

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Fedele, E., et al.: J. Neurochem., 75, 782 (2000)
  • • Adkins, C., et al.: J. Biol. Chem., 276, 38934 (2000)
  • • Erceg, S., et al.: Brain Res., 1036, 115 (2000)
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PATENTS

PATENTS

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INTERNET

INTERNET

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