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Lincomycin Hydrochloride Monohydrate
CAS: 7179-49-9 | C18H37ClN2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7179-49-9
Molecular Formula:
C18H37ClN2O7S
Molecular Mass:
461.02 g/mol
Names and Synonyms:
Lincomycin Hydrochloride Monohydrate
D-erythro-α-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-, hydrochloride, hydrate (1:1:1)
D-erythro-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, monohydrochloride, monohydrate, trans-α-
D-erythro-α-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, monohydrochloride, monohydrate, (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, monohydrate
Lincomycin hydrochloride monohydrate
Lincomycin hydrochloride hydrate
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.O
InChI:
InChI=1S/C18H34N2O6S.ClH.H2O/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;1H2/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1
Key Properties
Melting Point
145-147 °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 | 461.02 g/mol | CAS Common Chemistry |
| 461.0210000000002 g/mol | RDKit | |
| 460.20100020399997 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(NC(C(O)C)C1OC(SC)C(O)C(O)C1O)C2N(C)CC(CCC)C2.O | CAS Common Chemistry |
| InChI | InChI=1S/C18H34N2O6S.ClH.H2O/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;1H2/t9-,10-,11+,12-,13+,14-,15-,16-,18-;;/m1../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LFZGYTBWUHCAKF-DCNJEFSFSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | Lincomycin hydrochloride monohydrate | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 157.48000000000002 Ų | RDKit |
| LogP | -0.4195999999999996 | RDKit |
| Molar Refractivity | 116.02380000000005 | RDKit |
