Home > Compound List > Compound details
53-35-0 molecular structure
click picture or here to close

(1S,2R,8R,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one

ChemBase ID: 170370
Molecular Formular: C21H30O6
Molecular Mass: 378.4593
Monoisotopic Mass: 378.20423868
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](C[C@H]2O)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)CO)O)C)C
Canonical SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@H](C2=CC(=O)CC[C@]12C)O
InChI:
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1
InChIKey:
GNFTWPCIRXSCQF-UJXAPRPESA-N

Cite this record

CBID:170370 http://www.chembase.cn/molecule-170370.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,8R,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
IUPAC Traditional name
(1S,2R,8R,10S,11S,14R,15S,17S)-8,14,17-trihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
Synonyms
(6β,11β)-6,11,17,21-Tetrahydroxypregn-4-ene-3,20-dione
6β,17-Dihydroxycorticosterone
6β,11β,17α,21-Tetrahydroxypregn-4-en-3,20-dione
NSC 76163
6β-Hydroxy Cortisol
CAS Number
53-35-0
PubChem SID
164226280
PubChem CID
6852390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H922300 external link Add to cart
PubChem 6852390 external link
Data Source Data ID Price
TRC
H922300 external link Add to cart Please log in.
Data Source Data ID
PubChem 6852390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.579997  H Acceptors
H Donor LogD (pH = 5.5) 0.044355333 
LogD (pH = 7.4) 0.0443525  Log P 0.044355366 
Molar Refractivity 98.9155 cm3 Polarizability 38.936703 Å3
Polar Surface Area 115.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White to Pale Yellow Solid expand Show data source
Melting Point
>182°C (dec.) 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 - H922300 external link
A metabolite of Cortisol.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dossing, M., et al.: Eur. J. Clin. Pharmacol., 25, 215 ( 1983), Gorski, J., et al.: Biochem. Pharmacol., 47, 1643 (1994)
  • • Raucy, J., et al.: Drug Metab. Dispos., 31, 533 (1994)
  • • Pal, D., et al.: Life Sci., 78, 2131 (1994)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle