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Molecule
Clindamycin Phosphate
CAS: 24729-96-2 · C18H34ClN2O8PS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24729-96-2
- Molecular Formula
- C18H34ClN2O8PS
- Molecular Mass
- 504.97 g/mol
Identifiers
CAS Registry Number
24729-96-2
SMILES
CCC[C@@H]1C[C@@H](C(O)=N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1
InChI Key
UFUVLHLTWXBHGZ-MGZQPHGTSA-N
InChI
InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1
Names and Synonyms
- Clindamycin Phosphate Synonym
- 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-, 2-(dihydrogen phosphate) Synonym
- Methyl 7-chloro-6,7,8-trideoxy-6-trans-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-α-D-galacto-octopyranoside 2-(dihydrogen phosphate) Synonym
- 7(S)-Chloro-7-deoxylincomycin 2-phosphate Synonym
- Cleocin phosphate Synonym
- U 28508 Synonym
- Clindamycin phosphate Synonym
- Dalacin P Synonym
- Dalacin T Synonym
- Cleocin T Synonym
- Clindets Synonym
- NSC 618653 Synonym
- Clindesse Synonym
- Clindagel Synonym
- Clindac Synonym
- Clinadac Synonym
- L-threo-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, 2-(dihydrogen phosphate), trans- α- Synonym
- L-threo-α-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-, 2-(dihydrogen phosphate), (2S-trans)- Synonym
- Clindamycin 2-phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 504.97 g/mol | CAS Common Chemistry |
| 504.97000000000014 g/mol | RDKit | |
| 504.96 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(Cl)C)C1OC(SC)C(OP(=O)(O)O)C(O)C1O)C2N(C)CC(CCC)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H34ClN2O8PS/c1-5-6-10-7-11(21(3)8-10)17(24)20-12(9(2)19)15-13(22)14(23)16(18(28-15)31-4)29-30(25,26)27/h9-16,18,22-23H,5-8H2,1-4H3,(H,20,24)(H2,25,26,27)/t9-,10+,11-,12+,13+,14-,15+,16+,18+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UFUVLHLTWXBHGZ-MGZQPHGTSA-N | CAS Common Chemistry |
| Name | Clindamycin phosphate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 152.28 Ų | RDKit |
| LogP | 1.3467999999999998 | RDKit |
| 1.3468 | RDKit | |
| Molar Refractivity | 119.70650000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9444 | RDKit |
| 0.94 | chempirical lib | |
| Exact Mass | 504.14620135799987 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 504.97 g/mol. Edit any field — others recompute live.
