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Lincomycin Hydrochloride
CAS: 859-18-7 | C18H35ClN2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
859-18-7
Molecular Formula:
C18H35ClN2O6S
Molecular Mass:
443.01 g/mol
Names and Synonyms:
Lincomycin Hydrochloride
D-erythro-α-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, monohydrochloride, (2S-trans)-
D-erythro-α-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-, monohydrochloride
Lincocin
U 10149a
Lincogap
NSC 70731
Lincomix
D-erythro-α-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-, hydrochloride (1:1)
D-erythro-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, monohydrochloride, trans-α-
Lincomycin hydrochloride
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)O)N(C)C1.Cl
InChI:
InChI=1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9-,10-,11+,12-,13+,14-,15-,16-,18-;/m1./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 | 443.01 g/mol | CAS Common Chemistry |
| 443.00600000000014 g/mol | RDKit | |
| 442.19043552 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC(C(O)C)C1OC(SC)C(O)C(O)C1O)C2N(C)CC(CCC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H34N2O6S.ClH/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25);1H/t9-,10-,11+,12-,13+,14-,15-,16-,18-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=POUMFISTNHIPTI-BOMBIWCESA-N | CAS Common Chemistry |
| Name | Lincomycin hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 125.98000000000002 Ų | RDKit |
| LogP | 0.4050999999999996 | RDKit |
| Molar Refractivity | 112.41000000000005 | RDKit |
