Home > Compound List > Compound details
21462-39-5 molecular structure
click picture or here to close

(2R)-N-{2-chloro-1-[(3R,4R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride

ChemBase ID: 164840
Molecular Formular: C18H34Cl2N2O5S
Molecular Mass: 461.44396
Monoisotopic Mass: 460.15654856
SMILES and InChIs

SMILES:
C(C1[C@@H]([C@@H](C([C@H](O1)SC)O)O)O)(C(Cl)C)NC(=O)[C@H]1CC(CN1C)CCC.Cl
Canonical SMILES:
CCCC1CN([C@H](C1)C(=O)NC(C1O[C@H](SC)C([C@H]([C@H]1O)O)O)C(Cl)C)C.Cl
InChI:
InChI=1S/C18H33ClN2O5S.ClH/c1-5-6-10-7-11(21(3)8-10)17(25)20-12(9(2)19)16-14(23)13(22)15(24)18(26-16)27-4;/h9-16,18,22-24H,5-8H2,1-4H3,(H,20,25);1H/t9?,10?,11-,12?,13-,14-,15?,16?,18-;/m1./s1
InChIKey:
AUODDLQVRAJAJM-KBTFJHITSA-N

Cite this record

CBID:164840 http://www.chembase.cn/molecule-164840.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-N-{2-chloro-1-[(3R,4R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride
IUPAC Traditional name
(2R)-N-{2-chloro-1-[(3R,4R,6R)-3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamide hydrochloride
Synonyms
7-Epi Clindamycin Hydrochloride
Methyl 7-Chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-D-erythro-α-D-galactooctopyranoside Hydrochloride
(2S-trans)-Methyl 7-Chloro-6,7,8-trideoxy-6-[[(1-methyl-4-propyl-2-pyrrolidinyl)carbonyl]amino]-1-thio-D-erythro-α-D-galactooctopyranoside Hydrochloride
Antibiotic U 21251F Hydrochloride
(2S-trans)-Methyl 7-Chloro-6,7,8-trideoxy-6-[[[(2S,4R)-1-methyl-4-propyl-2-pyrrolidinyl]carbonyl]amino]-1-thio-L-threo-α-D-galactooctopyranoside Hydrochloride
7(S)-Chloro-7-deoxylincomycin
7-CDL
7-Chloro-7-deoxylincomycin
7-Chlorolincomycin
Antirobe
Chlolincocin
Cleocin
Clinimycin
Dalacine
Clindamycin Hydrochloride
CAS Number
21462-39-5
PubChem SID
162258974
PubChem CID
46781040

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46781040 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.163722  H Acceptors
H Donor LogD (pH = 5.5) -1.0028338 
LogD (pH = 7.4) 0.65432453  Log P 1.0377376 
Molar Refractivity 105.7173 cm3 Polarizability 42.705715 Å3
Polar Surface Area 102.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White to Dark Yellow Solid expand Show data source
White Solid expand Show data source
Melting Point
141-147°C (dec.) expand Show data source
145-147°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Hygroscopic, -20°C Freezer, Under inert atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C580000 external link
Semi-synthetic antibiotic prepared from Lincomycin. Antibacterial.
Toronto Research Chemicals - E582490 external link
Clindamycin (C580000) impurity in bulk drug.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Birkenmeyer, R.D., et al.: J. Med. Chem., 13, 616 (1970)
  • • Oesterling, et al.: J. Pharm. Sci., 59, 63 (1970)
  • • Gray, J.E., et al.: Toxicol. Appl. Pharmacol., 21, 516 (1970)
  • • Brown, L.W., et al.: Anal. Profiles Drug Subs., 10, 75 (1970)
  • • Birkenmeyer, R., et al.: J. Med. Chem., 13, 616 (1970)
  • • Platzer, D., et al.: J. Pharm. Biomed. Anal., 41, 84 (1970)
  • • Platzer, D., et al.: J. Pharm. Biomed. Anal., 41, 84 (1970)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle