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10072-97-6,MFCD28358974
Catalog No.:AA0002N0
10072-97-6 | Pregn-4-ene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)- (9CI)
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Technical Information
Catalog Number:
AA0002N0
Chemical Name:
Pregn-4-ene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9β,11β)- (9CI)
CAS Number:
10072-97-6
Molecular Formula:
C21H28O5
Molecular Weight:
360.4440
MDL Number:
MFCD28358974
IUPAC Name:
(1S,2S,10S,11S,14R,15S,17S)-14-hydroxy-14-(2-hydroxyacetyl)-2,15-dimethyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
InChI:
InChI=1S/C21H28O5/c1-18-7-5-13(23)9-12(18)3-4-15-14-6-8-20(25,16(24)11-22)19(14,2)10-17-21(15,18)26-17/h9,14-15,17,22,25H,3-8,10-11H2,1-2H3/t14-,15-,17-,18-,19-,20-,21+/m0/s1
InChI Key:
FJCQSIDXADHVFH-FEUSSREZSA-N
SMILES:
OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@@H]1O[C@@]31[C@H]2CCC1=CC(=O)CC[C@]31C
EC Number:
233-204-5
Properties
Computed Properties
 
Complexity:
743  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
7  
Defined Bond Stereocenter Count:
0
Exact Mass:
360.194g/mol
Formal Charge:
0
Heavy Atom Count:
26  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
2  
Isotope Atom Count:
0
Molecular Weight:
360.45g/mol
Monoisotopic Mass:
360.194g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9  

Synonyms
 
10072-97-6 
Hydrocortisone (9|A,11|A)-Epoxide 
AKOS030254653 
ACN-053271 
9|A,11|A-Epoxy-17,21-dihydroxypregn-4-ene-3,20-dione 
(9|A,11|A)-9,11-Epoxy-17,21-dihydroxypregn-4-ene-3,20-dione 
Pregn-4-ene-3,20-dione, 9,11-epoxy-17,21-dihydroxy-, (9beta,11beta)- (9CI) 
FJCQSIDXADHVFH-FEUSSREZSA-N 
Hydrocortisone (9b,11b)-Epoxide 
KST-1A0337 
C21H28O5 
AR-1A7428 
9beta,11beta-Epoxy-17,21-dihydroxypregn-4-ene-3,20-dione 
CID112075 
ZINC04090878 
C21-H28-O5 
(9|A,11|A)-17,21-dihydroxy-9,11-epoxypregn-4-ene-3,20-dione 
101257-38-9 
EINECS 233-204-5 
9(11)-Epoxide 
AC1L3AO1 
CTK3J9196 
Pregn-4-ene-3,20-dione,9,11-epoxy-17,21-dihydroxy-, (9b,11b)- (9CI) 
ZINC4090880 
Hydrocortisone(9beta,11beta)-epoxide 
Literature
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