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Clindamycin
CAS: 18323-44-9 | C18H33ClN2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18323-44-9
Molecular Formula:
C18H33ClN2O5S
Molecular Mass:
424.99 g/mol
Names and Synonyms:
Clindamycin
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-
7-Chloro-7-deoxylincomycin
Clinimycin
7-Chlorolincomycin
Cleocin
7(S)-Chloro-7-deoxylincomycin
Sobelin
7-Deoxy-7(S)-chlorolincomycin
7-CDL
U 21251
Chlolincocin
Antirobe
Dalacine
Klimicin
ClindaDerm
Klindan 300
Dalacin V
Clincin
Clindam
L-threo-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, trans- α-
L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, (2S-trans)-
Methyl 7-chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-L-threo-α-D-galacto-octopyranoside
Clindamycin
Dalacin C
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
InChI:
InChI=1S/C18H33ClN2O5S/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)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1
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 | 424.99 g/mol | CAS Common Chemistry |
| 424.9910000000001 g/mol | RDKit | |
| 424.179870836 g/mol | RDKit | |
| Canonical SMILES | 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/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)/t9-,10+,11-,12+,13-,14+,15+,16+,18+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KDLRVYVGXIQJDK-AWPVFWJPSA-N | CAS Common Chemistry |
| Name | Clindamycin | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 1.2297999999999998 | RDKit |
| Molar Refractivity | 108.79620000000006 | RDKit |
