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Clindamycin Palmitate Hydrochloride
CAS: 25507-04-4 | C34H64Cl2N2O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25507-04-4
Molecular Formula:
C34H64Cl2N2O6S
Molecular Mass:
699.87 g/mol
Names and Synonyms:
Clindamycin Palmitate Hydrochloride
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-hexadecanoate, monohydrochloride
L-threo-D-galacto-Octopyranoside, methyl 7-chloro-6,7,8-trideoxy-6-(1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-, 2-palmitate, monohydrochloride, 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-, 2-hexadecanoate, monohydrochloride, (2S-trans)-
Palmitic acid, 2-ester with methyl 7-chloro-6,7,8-trideoxy-6-(trans-1-methyl-4-propyl-L-2-pyrrolidinecarboxamido)-1-thio-L-threo-α-D-galacto-octopyranoside monohydrochloride
Clindamycin palmitate hydrochloride
Clindamycin 2-palmitate hydrochloride
Cleocin Pediatric
Identifiers:
SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](N=C(O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC.Cl
InChI:
InChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28+,29+,30-,31+,32+,34+;/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 | 699.87 g/mol | CAS Common Chemistry |
| 699.8670000000002 g/mol | RDKit | |
| 698.3862141280001 g/mol | RDKit | |
| 699.867 g/mol | RDKit | |
| 699.854 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(OC1C(OC(C(O)C1O)C(NC(=O)C2N(C)CC(CCC)C2)C(Cl)C)SC)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C34H63ClN2O6S.ClH/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-21-27(38)42-32-30(40)29(39)31(43-34(32)44-5)28(24(3)35)36-33(41)26-22-25(20-7-2)23-37(26)4;/h24-26,28-32,34,39-40H,6-23H2,1-5H3,(H,36,41);1H/t24-,25+,26-,28+,29+,30-,31+,32+,34+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GTNDZRUWKHDICY-DJHAJVGHSA-N | CAS Common Chemistry |
| Name | Clindamycin palmitate hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| 23 | chempirical lib | |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 111.82000000000001 Ų | RDKit |
| 111.82 Ų | RDKit | |
| 136.89 Ų | chempirical lib | |
| LogP | 7.683800000000011 | RDKit |
| 7.6838 | RDKit | |
| 11.94 | chempirical lib | |
| Molar Refractivity | 190.22939999999937 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9412 | RDKit |
| 0.94 | chempirical lib |
