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> Main
CHEBI:59211 - cefotiam hexetil ester
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ChEBI Name
cefotiam hexetil ester
ChEBI ID
CHEBI:59211
Definition
The 1-(cyclohexyloxycarbonyloxy)ethyl ester of cefotiam. It is used as its dihydrochloride salt as a prodrug for cefotiam.
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This entity has been manually annotated by the ChEBI Team.
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Formula
C27H37N9O7S3
Net Charge
0
Average Mass
695.83400
Monoisotopic Mass
695.19781
InChI
InChI=1S/C27H37N9O7S3/c1-
15(42-
27(40)
43-
18-
7-
5-
4-
6-
8-
18)
41-
24(39)
21-
16(13-
46-
26-
31-
32-
33-
35(26)
10-
9-
34(2)
3)
12-
44-
23-
20(22(38)
36(21)
23)
30-
19(37)
11-
17-
14-
45-
25(28)
29-
17/h14-
15,18,20,23H,4-
13H2,1-
3H3,(H2,28,29)
(H,30,37)
/t15?,20-
,23-
/m1/s1
InChIKey
VVFDMWZLBPUKTD-ZKRNHDOASA-N
SMILES
[H][C@@]1(NC(=O)Cc2csc(N)n2)C(=O)N2C(C(=O)OC(C)OC(=O)OC3CCCCC3)=C(CSc3nnnn3CCN(C)C)CS[C@]12[H]
Roles Classification
Application
(s):
prodrug
A compound that, on administration, must undergo chemical conversion by metabolic processes before becoming the pharmacologically active drug for which it is a prodrug.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing
cefotiam hexetil ester (
CHEBI:59211
)
has functional parent
cefotiam (
CHEBI:355510
)
cefotiam hexetil ester (
CHEBI:59211
)
has role
prodrug (
CHEBI:50266
)
cefotiam hexetil ester (
CHEBI:59211
)
is a
carboxylic ester (
CHEBI:33308
)
Incoming
cefotiam hexetil dihydrochloride (
CHEBI:31373
)
has part
cefotiam hexetil ester (
CHEBI:59211
)
IUPAC Names
1-
{[(cyclohexyloxy)carbonyl]oxy}ethyl (6
R
,7
R
)-
7-
{[(2-
amino-
1,3-
thiazol-
4-
yl)acetyl]amino}-
3-
[({1-
[2-
(dimethylamino)ethyl]-
1
H
-
tetrazol-
5-
yl}sulfanyl)methyl]-
8-
oxo-
5-
thia-
1-
azabicyclo[4.2.0]oct-
2-
ene-
2-
carboxylate
1-
{[(cyclohexyloxy)carbonyl]oxy}ethyl 7β-
(2-
amino-
1,3-
thiazol-
4-
yl)acetamido-
3-
[({1-
[2-
(dimethylamino)ethyl]-
1
H
-
tetrazol-
5-
yl}sulfanyl)methyl]-
3,4-
didehydrocepham-
4-
carboxylate
Synonyms
Sources
cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester
ChEBI
cefotiam hexetil
ChemIDplus
Manual Xref
Database
549
DrugCentral
View more database links
Registry Number
Type
Source
95761-91-4
CAS Registry Number
ChemIDplus
Last Modified
22 February 2017