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55646-99-6 molecular structure
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(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-8'-(2-hydroxyacetyl)-9',13'-dimethyl-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-14',17'-dien-16'-one

ChemBase ID: 166045
Molecular Formular: C26H33FO6
Molecular Mass: 460.5350232
Monoisotopic Mass: 460.226117
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]1[C@@]2(C(=O)CO)OC2(O1)CCCC2)C)O)F)C
Canonical SMILES:
OCC(=O)[C@@]12OC3(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)CCCC3
InChI:
InChI=1S/C26H33FO6/c1-22-10-7-16(29)11-15(22)5-6-17-18-12-21-26(20(31)14-28,33-24(32-21)8-3-4-9-24)23(18,2)13-19(30)25(17,22)27/h7,10-11,17-19,21,28,30H,3-6,8-9,12-14H2,1-2H3/t17-,18-,19-,21+,22-,23-,25-,26+/m0/s1
InChIKey:
FLDUYPKFSAAGBK-LFZVSNMSSA-N

Cite this record

CBID:166045 http://www.chembase.cn/molecule-166045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-8'-(2-hydroxyacetyl)-9',13'-dimethyl-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-14',17'-dien-16'-one
IUPAC Traditional name
(1'S,2'S,4'R,8'S,9'S,11'S,12'R,13'S)-12'-fluoro-11'-hydroxy-8'-(2-hydroxyacetyl)-9',13'-dimethyl-5',7'-dioxaspiro[cyclopentane-1,6'-pentacyclo[10.8.0.02,9.04,8.013,18]icosane]-14',17'-dien-16'-one
Synonyms
(11β,16α)-16,17-[Cyclopentylidenebis(oxy)]-9-fluoro-11,21-dihydroxypregna-1,4-diene-3,20-dione
21-Desacetyl Amcinonide
CAS Number
55646-99-6
PubChem SID
162260178
PubChem CID
71315526

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D288380 external link Add to cart
PubChem 71315526 external link
Data Source Data ID Price
TRC
D288380 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.40196  H Acceptors
H Donor LogD (pH = 5.5) 2.7541382 
LogD (pH = 7.4) 2.7541378  Log P 2.7541382 
Molar Refractivity 118.7252 cm3 Polarizability 46.312664 Å3
Polar Surface Area 93.06 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 - D288380 external link
Amcinonide (A576150) analog as glucocorticoid receptor agonists for the treatment of inflammation and allergic conditions.

REFERENCES

REFERENCES

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  • • Woodford, R., et al.: Curr. Ther. Res., 26, 301 (1979)
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PATENTS

PATENTS

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INTERNET

INTERNET

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