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15423-89-9 molecular structure
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(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate

ChemBase ID: 166721
Molecular Formular: C25H33FO6
Molecular Mass: 448.5243232
Monoisotopic Mass: 448.226117
SMILES and InChIs

SMILES:
C1=CC(=O)C=C2[C@]1([C@@]1([C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@]([C@@H](C2)C)(C(=O)CO)OC(=O)CC)C)F)C
Canonical SMILES:
CCC(=O)O[C@@]1([C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CO
InChI:
InChI=1S/C25H33FO6/c1-5-21(31)32-25(20(30)13-27)14(2)10-18-17-7-6-15-11-16(28)8-9-22(15,3)24(17,26)19(29)12-23(18,25)4/h8-9,11,14,17-19,27,29H,5-7,10,12-13H2,1-4H3/t14-,17+,18+,19+,22+,23+,24+,25+/m1/s1
InChIKey:
ITYMTTQVNYAJAA-OCUNRLNVSA-N

Cite this record

CBID:166721 http://www.chembase.cn/molecule-166721.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate
IUPAC Traditional name
(1R,2S,10S,11S,13R,14R,15S,17S)-1-fluoro-17-hydroxy-14-(2-hydroxyacetyl)-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl propanoate
Synonyms
(11β,16α)-9-Fluoro-11,21-dihydroxy-16-methyl-17-(1-oxopropoxy)-pregna-1,4-diene-3,20-dione
9-Fluoro-11β,17,21-trihydroxy-16α-methyl-pregna-1,4-diene-3,20-dione 17-Propionate
Dexamethasone 17-Propionate
CAS Number
15423-89-9
PubChem SID
162260854
PubChem CID
63045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D298820 external link Add to cart
PubChem 63045 external link
Data Source Data ID Price
TRC
D298820 external link Add to cart Please log in.
Data Source Data ID
PubChem 63045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.403712  H Acceptors
H Donor LogD (pH = 5.5) 2.823231 
LogD (pH = 7.4) 2.8232305  Log P 2.823231 
Molar Refractivity 116.2713 cm3 Polarizability 45.300625 Å3
Polar Surface Area 100.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D298820 external link
A Dexamethasone Dipropionate metabolite.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Miyachi, Y., et al.: Steroids, 52, 137 (1988)
  • • Soh H., et al.: Brit. J. dermatol., 125, 73 (1988)
  • • Civiale, C., et al.: J. Ocul. Pharmacol., Thera., 20, 75 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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