Home > Compound List > Compound details
52-39-1 molecular structure
click picture or here to close

(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-15-carbaldehyde

ChemBase ID: 159634
Molecular Formular: C21H28O5
Molecular Mass: 360.44402
Monoisotopic Mass: 360.193674
SMILES and InChIs

SMILES:
C1C(=O)C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@@](C[C@@H]1O)([C@H](CC2)C(=O)CO)C=O)C
Canonical SMILES:
OCC(=O)[C@H]1CC[C@@H]2[C@@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C
InChI:
InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1
InChIKey:
PQSUYGKTWSAVDQ-HJTSIMOOSA-N

Cite this record

CBID:159634 http://www.chembase.cn/molecule-159634.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-15-carbaldehyde
IUPAC Traditional name
(1S,2R,10S,11S,14S,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2-methyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-15-carbaldehyde
Synonyms
(11β)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al
11β,21-Dihydroxypregn-4-ene-3,18,20-trione
18-Formyl-11β,21-dihydroxy-4-pregnene-3,20-dione
18-Oxocorticosterone
Aldocorten
Aldocortene
Aldocortin
Electrocortin
Elektrocortin
NSC 73856
Reichstein X
Aldosterone
CAS Number
52-39-1
PubChem SID
162253769
PubChem CID
71313073

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A514700 external link Add to cart
PubChem 71313073 external link
Data Source Data ID Price
TRC
A514700 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313073 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.819593  H Acceptors
H Donor LogD (pH = 5.5) 1.0556679 
LogD (pH = 7.4) 1.0556678  Log P 1.0556679 
Molar Refractivity 96.7918 cm3 Polarizability 37.741665 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
163-167°C expand Show data source
Storage Condition
-20°C Freezer 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 - A514700 external link
An adrenocortical steroid which exerts regulatory influence on metabolism of electrolytes and water. Biologically active aldosterone isomer; a mineralocorticoid produced by the adrenal cortex that induces urinary excretion of K+ and renal reabsorptioon of

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Simpson, et al.: Experienta, 9, 333 (1953)
  • • Morel, A., et al.: Nature, 356, 523 (1953)
  • • Arima, S., et al.: Clin. Exp. Nephrol., 7, 172 (1953)
  • • Hirasawa, A., et al.: Eur. J. Pharmacol., 267, 71 (1953)
  • • Hiroyama, M., et al.: Mol. Endocrinol., 21, 247 (2007)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle