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65980-97-4 molecular structure
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(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl propanoate

ChemBase ID: 170050
Molecular Formular: C24H34O6
Molecular Mass: 418.52316
Monoisotopic Mass: 418.23553881
SMILES and InChIs

SMILES:
C1CC(=O)C=C2[C@]1([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(=O)CO)OC(=O)CC)C)C
Canonical SMILES:
CCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO
InChI:
InChI=1S/C24H34O6/c1-4-20(29)30-24(19(28)13-25)10-8-17-16-6-5-14-11-15(26)7-9-22(14,2)21(16)18(27)12-23(17,24)3/h11,16-18,21,25,27H,4-10,12-13H2,1-3H3/t16-,17-,18-,21+,22-,23-,24-/m0/s1
InChIKey:
JZUOTTDVXIVTTR-RPPPWEFESA-N

Cite this record

CBID:170050 http://www.chembase.cn/molecule-170050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl propanoate
IUPAC Traditional name
(1S,2R,10S,11S,14R,15S,17S)-17-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl propanoate
Synonyms
Hydrocortisone 17-Propionate
CAS Number
65980-97-4
PubChem SID
164225960
PubChem CID
13502224

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H714635 external link Add to cart
PubChem 13502224 external link
Data Source Data ID Price
TRC
H714635 external link Add to cart Please log in.
Data Source Data ID
PubChem 13502224 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.748229  H Acceptors
H Donor LogD (pH = 5.5) 2.4168277 
LogD (pH = 7.4) 2.4168274  Log P 2.4168277 
Molar Refractivity 111.1784 cm3 Polarizability 43.965054 Å3
Polar Surface Area 100.9 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
183-186°C 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 - H714635 external link
A topical hydrocortisone derivative used to treat inflammation and skin diseases.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mitsukuchi, M., et al.: Chem. Pharm. Bull., 38, 786 (1990)
  • • Buchwald, P., et al.: Steroids, 73, 193 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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