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50764-02-8 molecular structure
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(2S)-2-[(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-hydroxyacetic acid

ChemBase ID: 169107
Molecular Formular: C22H29FO5
Molecular Mass: 392.4610632
Monoisotopic Mass: 392.19990225
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@@H]2[C@H](O)C(=O)O)C)C)O)F)C
Canonical SMILES:
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@@H]2[C@@H](C(=O)O)O)C)C)C
InChI:
InChI=1S/C22H29FO5/c1-11-8-15-14-5-4-12-9-13(24)6-7-21(12,3)22(14,23)16(25)10-20(15,2)17(11)18(26)19(27)28/h6-7,9,11,14-18,25-26H,4-5,8,10H2,1-3H3,(H,27,28)/t11-,14+,15+,16+,17-,18+,20+,21+,22+/m1/s1
InChIKey:
ZYKVIEIIBMZQOC-MCYIGWNCSA-N

Cite this record

CBID:169107 http://www.chembase.cn/molecule-169107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-[(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl]-2-hydroxyacetic acid
IUPAC Traditional name
(S)-[(1R,2S,10S,11S,13R,14S,15S,17S)-1-fluoro-17-hydroxy-2,13,15-trimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadeca-3,6-dien-14-yl](hydroxy)acetic acid
Synonyms
(11β,16α,20S)-9-Fluoro-11,20-dihydroxy-16-methyl-3-oxopregna-1,4-dien-21-oic Acid
CAS Number
50764-02-8
PubChem SID
162263239
PubChem CID
71316816

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F591100 external link Add to cart
PubChem 71316816 external link
Data Source Data ID Price
TRC
F591100 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316816 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3019066  H Acceptors
H Donor LogD (pH = 5.5) 1.0113939 
LogD (pH = 7.4) -0.72745204  Log P 2.2341528 
Molar Refractivity 101.9069 cm3 Polarizability 39.44512 Å3
Polar Surface Area 94.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F591100 external link
Desoxymetasone (D296970) impurity (S-isomer). Also a Pregnanoic acid and Pregnane acid derivative.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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