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Reference substances

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IUPAC name:
2-oxo-2-[(4aS,4bS,5aS,6aS,6bS,9aR,10aS,10bS)-4a,6a,8,8-tetramethyl-2-oxo-2,5a,6,6a,9a,10,10a,10b,11,12-decahydronaphtho[2’,1’:4,5]oxireno[5,6]indeno[1,2-d][1,3]dioxol-6b(4aH)-yl]ethyl acetate

Inventory

CAS number:
25092-32-4
Synonyms
Names:
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-, (9β,11β,16α)-
Identifier:
IUPAC name
2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21- tetramethyl-18-oxo-2,7,9- trioxahexacyclo[11.8.0.0^{1,3}.0^{5,12}.0^{6,10}.0^{16,21}]henicosa- 16,19-dien-6-yl]ethyl acetate
Identifier:
other:
9β,11β-Epoxy-16α,17α-21-trihydroxypregna-1,4-diene-3,20-dione 21-acetate cyclic 16,17-acetonide
Identifier:
other: Regulatory process names
Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-, (9β,11β,16α)-
Identifier:
other: SMILES notation
[H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]44O[C@H]4C[C@]3(C)[C@@]1(OC(C)(C)O2)C(=O)COC(C)=O
(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide

Molecular and structural information

Molecular formula:
C26H32O7
Molecular weight:
456.53
SMILES notation:
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1CC1C3CCC4=CC(=O)C=C[C@]4(C)[C@@]33O[C@H]3C[C@]21C
InChl:
InChI=1/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17-,18-,20+,21-,23-,24-,25+,26+/m0/s1
Structural formula:
Chemical structure

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