Ciwujianoside E - ≥98% , CAS No.114912-36-6

CAS: 114912-36-6 Cat. No.: C935353 PubChem CID: 21626484

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)O)C)C)C)O)O)O)O)O
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6a,6b,9,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• InChIKey: AGKHJTRNGBZWDZ-CUZSZSPKSA-N
• INCHI: 1S/C40H62O11/c1-20-10-15-40(35(46)47)17-16-38(6)22(23(40)18-20)8-9-26-37(5)13-12-27(36(3,4)25(37)11-14-39(26,38)7)50-34-32(29(43)24(41)19-48-34)51-33-31(45)30(44)28(42)21(2)49-33/h8,21,23-34,41-45H,1,9-19H2,2-7H3,(H,46,47)/t21-,23-,24-,25-,26+,27-,28-,29-,30+,31+,32+,33-,34-,37-,38+,39+,40-/m0/s1
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(=C)CC7)C(=O)O)C)C)C)O)O)O)O)O
• PubChem CID: 21626484

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates
        • Level5 Glycosyl compounds
          • Level6 O-glycosyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Glycosyl compounds
• Direct Parent: O-glycosyl compounds
• Alternative Parents: Disaccharides Oxanes Secondary alcohols Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Acetals Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Disaccharide - O-glycosyl compound - Oxane - Secondary alcohol - Acetal - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Oxacycle - Organoheterocyclic compound - Polyol - Carbonyl group - Hydrocarbon derivative - Alcohol - Organic oxide - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 718.900 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 718.429 Da
• Monoisotopic Mass: 718.429 Da
• Topological Polar Surface Area: 175.000 Ų
• Heavy Atom Count: 51
• Formal Charge: 0
• Complexity: 1410.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 17
• 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