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Molecule
Cefotiam Hexetil Hydrochloride
CAS: 95789-30-3 · C27H39Cl2N9O7S3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95789-30-3
- Molecular Formula
- C27H39Cl2N9O7S3
- Molecular Mass
- 768.77 g/mol
Identifiers
CAS Registry Number
95789-30-3
SMILES
CC(OC(=O)OC1CCCCC1)OC(=O)C1=C(CSc2nnnn2CCN(C)C)CS[C@@H]2[C@H](N=C(O)Cc3csc(=N)[nH]3)C(=O)N12.Cl.Cl
InChI Key
FFSANQNELHESQJ-LWBICVDYSA-N
InChI
InChI=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
Names and Synonyms
- Cefotiam Hexetil Hydrochloride Common Name
- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[2-(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, hydrochloride (1:2), (6R,7R)- Synonym
- 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-(6α,7β)]- Synonym
- 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,7R)- Synonym
- Cefotiam hexetil hydrochloride Synonym
- SCE 2174 Synonym
- Pansporin T Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 768.77 g/mol | CAS Common Chemistry |
| 768.772 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(OC(OC(=O)C1=C(CSC2=NN=NN2CCN(C)C)CSC3N1C(=O)C3NC(=O)CC=4N=C(SC4)N)C)OC5CCCCC5 | CAS Common Chemistry |
| InChI | InChI=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 | CAS Common Chemistry |
| InChI Key | InChIKey=FFSANQNELHESQJ-LWBICVDYSA-N | CAS Common Chemistry |
| Name | Cefotiam hexetil hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| 15 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 201.20999999999998 Ų | RDKit |
| 201.21 Ų | RDKit | |
| 215.89 Ų | chempirical lib | |
| LogP | 3.1515700000000013 | RDKit |
| 3.1516 | RDKit | |
| Molar Refractivity | 183.78219999999965 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6296 | RDKit |
| Exact Mass | 767.1511629480001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 768.77 g/mol. Edit any field — others recompute live.
