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Molecule
Lincomycin Hydrochloride Monohydrate
CAS: 7179-49-9 · C18H37ClN2O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7179-49-9
- Molecular Formula
- C18H37ClN2O7S
- Molecular Mass
- 461.02 g/mol
Identifiers
CAS Registry Number
7179-49-9
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 Key
LFZGYTBWUHCAKF-DCNJEFSFSA-N
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
Names and Synonyms
- Lincomycin Hydrochloride Monohydrate Synonym
- 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) Synonym
- D-erythro-D-galacto-Octopyranoside, methyl 6,8-dideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, monohydrochloride, monohydrate, trans-α- Synonym
- 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)- Synonym
- 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 Synonym
- Lincomycin hydrochloride monohydrate Synonym
- Lincomycin hydrochloride hydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.02 g/mol | CAS Common Chemistry |
| 461.0210000000002 g/mol | RDKit | |
| 461.021 g/mol | RDKit | |
| 461.011 g/mol | chempirical lib | |
| 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 |
| 157.48 Ų | RDKit | |
| 160.28 Ų | chempirical lib | |
| LogP | -0.4195999999999996 | RDKit |
| -0.4196 | RDKit | |
| Molar Refractivity | 116.02380000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 460.20100020399997 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
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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 = 461.02 g/mol. Edit any field — others recompute live.
