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67-78-7 molecular structure
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2-[(1R,2S,10S,11S,13R,14S,15S,17S)-13-(acetyloxy)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate

ChemBase ID: 105459
Molecular Formular: C25H31FO8
Molecular Mass: 478.5072432
Monoisotopic Mass: 478.20029617
SMILES and InChIs

SMILES:
O=C(OCC(=O)[C@]1(O)[C@]2(C[C@H](O)[C@]3(F)[C@@]4(C(=CC(=O)C=C4)CC[C@H]3[C@@H]2C[C@H]1OC(=O)C)C)C)C
Canonical SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@@]1(O)C(=O)COC(=O)C)(C)C[C@@H]([C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)O
InChI:
InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1
InChIKey:
XGMPVBXKDAHORN-RBWIMXSLSA-N

Cite this record

CBID:105459 http://www.chembase.cn/molecule-105459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1R,2S,10S,11S,13R,14S,15S,17S)-13-(acetyloxy)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
2-[(1R,2S,10S,11S,13R,14S,15S,17S)-13-(acetyloxy)-1-fluoro-14,17-dihydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0?,?.0??,??]heptadeca-3,6-dien-14-yl]-2-oxoethyl acetate
IUPAC Traditional name
aristocort forte
Synonyms
TRIAMCINOLONE DIACETATE
CAS Number
67-78-7
EC Number
200-669-0
PubChem SID
162092128
PubChem CID
6216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.726075  H Acceptors
H Donor LogD (pH = 5.5) 1.1239438 
LogD (pH = 7.4) 1.1239235  Log P 1.123944 
Molar Refractivity 117.6858 cm3 Polarizability 46.171276 Å3
Polar Surface Area 127.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
TU3950000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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