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1524-88-5 molecular structure
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(4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one

ChemBase ID: 133731
Molecular Formular: C24H33FO6
Molecular Mass: 436.5136232
Monoisotopic Mass: 436.226117
SMILES and InChIs

SMILES:
CC1(O[C@@H]2CC3C4C[C@@H](C5=CC(=O)CCC5(C4C(CC3([C@@]2(O1)C(=O)CO)C)O)C)F)C
Canonical SMILES:
OCC(=O)[C@@]12OC(O[C@@H]1CC1C2(C)CC(O)C2C1C[C@@H](C1=CC(=O)CCC21C)F)(C)C
InChI:
InChI=1S/C24H33FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h7,13-14,16-17,19-20,26,28H,5-6,8-11H2,1-4H3/t13?,14?,16-,17?,19+,20?,22?,23?,24+/m0/s1
InChIKey:
POPFMWWJOGLOIF-CCRGDLLISA-N

Cite this record

CBID:133731 http://www.chembase.cn/molecule-133731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
IUPAC Traditional name
(4R,8S,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-17-en-16-one
Synonyms
6α-Fluoro-11β,16α,17,21-tetrahydroxypregn-4-ene-3,20-dione 16,17-acetonide
Flurandrenolide
CAS Number
1524-88-5
EC Number
216-196-8
MDL Number
MFCD00079290
PubChem SID
24894791
162228008
PubChem CID
16219354

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
F1642 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219354 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.73489  H Acceptors
H Donor LogD (pH = 5.5) 1.5629681 
LogD (pH = 7.4) 1.5629679  Log P 1.5629681 
Molar Refractivity 110.7919 cm3 Polarizability 43.61583 Å3
Polar Surface Area 93.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
RTECS
TU5024800 expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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