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Reference substances

Reference substances

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General information

Inventory

EC number:
278-593-2
EC name:
16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate
CAS number:
77017-20-0

No inventory information available

Reference substance information

IUPAC name:
2-[(1S,2R,3aS,3bS,9aS,11aS)-1,2-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate
Synonyms
Names:
(8S,10S,13S,14S,16R,17S)-16,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate
Identifier:
CAS number
77017-20-0
Identifier:
IUPAC name
16,17-dihydroxy-3,20-dioxopregna-1,4,9(11)-trien-21-yl acetate
Identifier:
other: SMILES notation
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C
Identifier:
other: InChl
InChI=1/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3
16α,17,21-trihydroxypregna-1,4,9(11)-triene-3,20-dione 21-acetate

CAS information

CAS number:
77017-20-0

Molecular and structural information

Molecular formula:
C23H28O6
Molecular weight:
400.465
SMILES notation:
CC(=O)OCC(=O)C1(C(CC2C1(CC=C3C2CCC4=CC(=O)C=CC43C)C)O)O
C(=O)(C1(O)C2(C)C(C3C(C4(C)C(=CC(=O)C=C4)CC3)=CC2)CC1O)COC(C)=O
[H][C@@]12C[C@@H](C)[C@](C)(C(=O)COC(C)=O)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)C=C[C@]12C
InChl:
InChI=1S/C23H28O6/c1-13(24)29-12-20(27)23(28)19(26)11-18-16-5-4-14-10-15(25)6-8-21(14,2)17(16)7-9-22(18,23)3/h6-8,10,16,18-19,26,28H,4-5,9,11-12H2,1-3H3/t16-,18+,19-,21+,22+,23+/m1/s1
Structural formula:
Chemical structure