Cassiaside - ≥98% , CAS No.123914-49-8

CAS: 123914-49-8 Cat. No.: C1343602 분자식: C₂₀H₂₀O₉ 분자량: 404.4

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

사양 및 순도

≥98%

보관 조건

Store at 2-8°C,Protected from light

배송

Wet ice

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작업 유형

INHIBITOR

순수함

≥98%

이름과 식별자

• 정식 스마일: CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• IUPAC Name: 5-hydroxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[g]chromen-4-one
• InChIKey: SBVZTBIAKFTNIJ-CZNQJBLBSA-N
• INCHI: 1S/C20H20O9/c1-8-5-10(22)15-12(27-8)6-9-3-2-4-11(14(9)17(15)24)28-20-19(26)18(25)16(23)13(7-21)29-20/h2-6,13,16,18-21,23-26H,7H2,1H3/t13-,16-,18+,19-,20-/m1/s1
• 분자량: 404.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Naphthopyrans
      • Subclass Naphthopyranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Naphthopyrans
• Subclass: Naphthopyranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthopyranone glycosides
• Alternative Parents: Phenolic glycosides Hexoses Chromones O-glycosyl compounds Naphthols and derivatives Pyranones and derivatives 1-hydroxy-4-unsubstituted benzenoids Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Acetals Polyols Oxacyclic compounds Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthopyranone glycoside - Phenolic glycoside - Hexose monosaccharide - Chromone - Glycosyl compound - 1-naphthol - O-glycosyl compound - Benzopyran - Naphthalene - 1-benzopyran - 1-hydroxy-4-unsubstituted benzenoid - Pyranone - Monosaccharide - Benzenoid - Pyran - Oxane - Heteroaromatic compound - Vinylogous acid - Secondary alcohol - Oxacycle - Acetal - Polyol - Primary alcohol - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as naphthopyranone glycosides. These are compounds containing a carbohydrate moiety glycosidically linked to a naphthopyranone moiety.
• 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: 404.400 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 404.111 Da
• Monoisotopic Mass: 404.111 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 652.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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