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Clindamycin Hydrochloride
CAS: 21462-39-5 | C18H34Cl2N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21462-39-5
Molecular Formula:
C18H34Cl2N2O5S
Molecular Mass:
461.45 g/mol
Names and Synonyms:
Clindamycin Hydrochloride
L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-, hydrochloride (1:1)
L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, monohydrochloride, (2S-trans)-
L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, monohydrochloride, trans- α-
L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-, monohydrochloride
Clindamycin hydrochloride
Clindomycin hydrochloride
7(S)-Chloro-7-deoxylincomycin hydrochloride
Clindimycin hydrochloride
7-Chloro-7-deoxylincomycin hydrochloride
Cleocin hydrochloride
Dalacina
Antirobe vet.
Clindavet
Clinacin
Identifiers:
SMILES:
CCC[C@@H]1C[C@@H](C(O)=N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1.Cl
InChI:
InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1
Key Properties
Melting Point
144 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.45 g/mol | CAS Common Chemistry |
| 461.45200000000006 g/mol | RDKit | |
| 460.156548548 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC(C(Cl)C)C1OC(SC)C(O)C(O)C1O)C2N(C)CC(CCC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9-,10+,11-,12+,13-,14+,15+,16+,18+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AUODDLQVRAJAJM-XJQDNNTCSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Clindamycin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 105.75000000000001 Ų | RDKit |
| LogP | 1.6515999999999997 | RDKit |
| Molar Refractivity | 116.04420000000005 | RDKit |
