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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
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ChemBase ID:
162011
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Molecular Formular:
C31H41FO8
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Molecular Mass:
560.6508432
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Monoisotopic Mass:
560.27854649
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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
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Cite this record
CBID:162011 http://www.chembase.cn/molecule-162011.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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(11β,16β)-9-Fluoro-16-methyl-11,17,21-tris(1-oxopropoxy)pregna-1,4-diene-3,20-dione
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Betamethasone 11,17,21-Tripropionate
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Betamethasone Tripropionate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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15.56611
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H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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5.1065536
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LogD (pH = 7.4)
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5.1065536
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Log P
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5.1065536
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Molar Refractivity
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143.8281 cm3
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Polarizability
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56.664543 Å3
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Polar Surface Area
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113.04 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google 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
PubChem Patent
Google Patent