Cefotiam Hexetil Hydrochloride
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Product Description
Product
Cefotiam Hexetil Hydrochloride
CAS
95789-30-3
Formula
C27H39Cl2N9O7S3
Synonym
Cefotiam hexetil hydrochloride; Cl-H; COMPONENT; CTM-HE; FDA UNII 3N1X7E8CLE; Molecular Formula Fragments C27-H37-N9-O7-S3; Molecular Formulas ?Molecular Formula C27-H37-N9-O7-S3.2Cl-H; Registry Numbers CAS Registry Number 95789-30-3; System Generated Number 0095789303; Systematic Name 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester, dihydrochloride, (6R-(6-alpha,7-beta))-; UNII-3N1X7E8CLE; Cefotiam hexetil HCl
Typical Product Specifications
Molecular weight
768.77
SMILES
Cl.Cl.CC(OC(=O)OC1CCCCC1)OC(=O)C2=C(CSc3nnnn3CCN(C)C)CS[C@@H]4[C@H](NC(=O)Cc5csc(N)n5)C(=O)N24
InChI
FFSANQNELHESQJ-LWBICVDYSA-N
InChIKey
1S/C27H37N9O7S3.2ClH/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);2*1H/t15?,20-,23-;;/m1../s1
Molecular weight
404.93
SMILES
C12=CC(=O)CC[C@@]1([C@@H]1[C@@H](C=C2Cl)[C@H]2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
InChI
1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3
InChIKey
QMBJSIBWORFWQT-UHFFFAOYSA-N
Atmospheric OH Rate Constant
7.04E-11 cm3/molecule-sec
Melting Point
213 ° C
log P (octanol-water)
3.950
Class
Cefotiam Hexetil Hydrochloride
Product Description
Product
Cefotiam Hexetil Hydrochloride
CAS
95789-30-3
Formula
C27H39Cl2N9O7S3
Synonym
Cefotiam hexetil hydrochloride; Cl-H; COMPONENT; CTM-HE; FDA UNII 3N1X7E8CLE; Molecular Formula Fragments C27-H37-N9-O7-S3; Molecular Formulas ?Molecular Formula C27-H37-N9-O7-S3.2Cl-H; Registry Numbers CAS Registry Number 95789-30-3; System Generated Number 0095789303; Systematic Name 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)acetyl)amino)-3-(((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, 1-(((cyclohexyloxy)carbonyl)oxy)ethyl ester, dihydrochloride, (6R-(6-alpha,7-beta))-; UNII-3N1X7E8CLE; Cefotiam hexetil HCl
Typical Product Specifications
Molecular weight
768.77
SMILES
Cl.Cl.CC(OC(=O)OC1CCCCC1)OC(=O)C2=C(CSc3nnnn3CCN(C)C)CS[C@@H]4[C@H](NC(=O)Cc5csc(N)n5)C(=O)N24
InChI
FFSANQNELHESQJ-LWBICVDYSA-N
InChIKey
1S/C27H37N9O7S3.2ClH/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);2*1H/t15?,20-,23-;;/m1../s1
Molecular weight
404.93
SMILES
C12=CC(=O)CC[C@@]1([C@@H]1[C@@H](C=C2Cl)[C@H]2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
InChI
1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3
InChIKey
QMBJSIBWORFWQT-UHFFFAOYSA-N
Atmospheric OH Rate Constant
7.04E-11 cm3/molecule-sec
Melting Point
213 ° C
log P (octanol-water)
3.950
Class
