Clindamycin B - ≥95% , CAS No.18323-43-8

CAS: 18323-43-8 Cat. No.: C1239798 분자식: C17H31ClN2O5S 분자량: 410.96 PubChem CID: 71776756

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

사양 및 순도

≥95%

보관 조건

Room temperature

배송

Normal

작업 유형

INHIBITOR

순수함

≥95%

이름과 식별자

• 정식 스마일: CCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)O)O)O)C(C)Cl
• IUPAC Name: (2S,4R)-N-[(1S,2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-ethyl-1-methylpyrrolidine-2-carboxamide
• InChIKey: UHQYIIRIOVIPLI-MHXMMLMNSA-N
• INCHI: 1S/C17H31ClN2O5S/c1-5-9-6-10(20(3)7-9)16(24)19-11(8(2)18)15-13(22)12(21)14(23)17(25-15)26-4/h8-15,17,21-23H,5-7H2,1-4H3,(H,19,24)/t8-,9+,10-,11+,12-,13+,14+,15+,17+/m0/s1
• 이성체 SMILES: CC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@H](C)Cl
• PubChem CID: 71776756
• 분자량: 410.96

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • 분류 Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Proline and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Proline and derivatives
• Alternative Parents: Alpha amino acid amides Thioglycosides Pyrrolidinecarboxamides Oxanes N-alkylpyrrolidines Monosaccharides Monothioacetals Trialkylamines Secondary carboxylic acid amides Secondary alcohols Sulfenyl compounds Polyols Oxacyclic compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Alkyl chlorides
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Proline or derivatives - Alpha-amino acid amide - Glycosyl compound - S-glycosyl compound - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Monosaccharide - Oxane - N-alkylpyrrolidine - Pyrrolidine - Monothioacetal - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Sulfenyl compound - Oxacycle - Azacycle - Organoheterocyclic compound - Polyol - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organosulfur compound - Alcohol - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Alkyl chloride - Organic oxide - Aliphatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as proline and derivatives. These are compounds containing proline or a derivative thereof resulting from reaction of proline at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

화학 및 물리적 특성

• 분자량: 411.000 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 410.164 Da
• Monoisotopic Mass: 410.164 Da
• Topological Polar Surface Area: 128.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 488.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1