-
(1S,2R,8S,10S,11S,14R,15S,17S)-8-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
-
ChemBase ID:
127464
-
Molecular Formular:
C21H27FO5
-
Molecular Mass:
378.4344832
-
Monoisotopic Mass:
378.18425218
-
SMILES and InChIs
SMILES:
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C1=CC(=O)C=C[C@]31C)F)O
Canonical SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F
InChI:
InChI=1S/C21H27FO5/c1-19-5-3-11(24)7-14(19)15(22)8-12-13-4-6-21(27,17(26)10-23)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-16,18,23,25,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey:
MYYIMZRZXIQBGI-HVIRSNARSA-N
-
Cite this record
CBID:127464 http://www.chembase.cn/molecule-127464.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(1S,2R,8S,10S,11S,14R,15S,17S)-8-fluoro-14,17-dihydroxy-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-5-one
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
6-α-Fluoroprednisolone
|
Fluprednisolone
|
氟泼尼龙
|
|
|
CAS Number
|
|
EC Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
CHEMBL
|
|
KEGG ID
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
12.583521
|
H Acceptors
|
5
|
H Donor
|
3
|
LogD (pH = 5.5)
|
0.9332706
|
LogD (pH = 7.4)
|
0.9332678
|
Log P
|
0.93327063
|
Molar Refractivity
|
98.3167 cm3
|
Polarizability
|
37.789055 Å3
|
Polar Surface Area
|
94.83 Å2
|
Rotatable Bonds
|
2
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Wikipedia
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent