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1186048-33-8 molecular structure
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2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14,17-bis(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate

ChemBase ID: 162011
Molecular Formular: C31H41FO8
Molecular Mass: 560.6508432
Monoisotopic Mass: 560.27854649
SMILES and InChIs

SMILES:
C1=C[C@]2(C(=CC1=O)CC[C@@H]1[C@@]2([C@H](C[C@]2([C@H]1C[C@@H]([C@@]2(C(=O)COC(=O)CC)OC(=O)CC)C)C)OC(=O)CC)F)C
Canonical SMILES:
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](OC(=O)CC)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F
InChI:
InChI=1S/C31H41FO8/c1-7-25(35)38-17-23(34)31(40-27(37)9-3)18(4)14-22-21-11-10-19-15-20(33)12-13-28(19,5)30(21,32)24(16-29(22,31)6)39-26(36)8-2/h12-13,15,18,21-22,24H,7-11,14,16-17H2,1-6H3/t18-,21-,22-,24-,28-,29-,30-,31-/m0/s1
InChIKey:
MWHBGLRGUXAGHT-DGBYXFBUSA-N

Cite this record

CBID:162011 http://www.chembase.cn/molecule-162011.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14,17-bis(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
IUPAC Traditional name
2-[(1R,2S,10S,11S,13S,14R,15S,17S)-1-fluoro-2,13,15-trimethyl-5-oxo-14,17-bis(propanoyloxy)tetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl propanoate
Synonyms
(11β,16β)-9-Fluoro-16-methyl-11,17,21-tris(1-oxopropoxy)pregna-1,4-diene-3,20-dione
Betamethasone 11,17,21-Tripropionate
Betamethasone Tripropionate
CAS Number
1186048-33-8
PubChem SID
162256146
PubChem CID
68122919

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B327050 external link Add to cart
PubChem 68122919 external link
Data Source Data ID Price
TRC
B327050 external link Add to cart Please log in.
Data Source Data ID
PubChem 68122919 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.56611  H Acceptors
H Donor LogD (pH = 5.5) 5.1065536 
LogD (pH = 7.4) 5.1065536  Log P 5.1065536 
Molar Refractivity 143.8281 cm3 Polarizability 56.664543 Å3
Polar Surface Area 113.04 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Apperance
Pale Orange Solid expand Show data source
Melting Point
87-94°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 - B327050 external link
Betamethasone Tripropionate is a Betamethasone (B327000) related compound.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Grootveld, M., et al.: Biochem. Pharmacol., 37, 271 (1988)
  • • Chen, B., et al.: Steriods, 74, 30 (1988)
  • • Mikami, E., et al.: J. Pharm. Biomed. Anal., 28, 261 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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