Cassiaside B2 , CAS No.218155-40-9

CAS: 218155-40-9 Cat. No.: C1281064 PubChem CID: 10557731

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

AGONIST

이름과 식별자

• 정식 스마일: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)O)O)O)O)O
• IUPAC Name: 6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one
• InChIKey: HFJDWELARBQGBQ-PFLZFKCOSA-N
• INCHI: 1S/C39H52O25/c1-11-3-14(42)22-15(58-11)5-12-4-13(55-2)6-16(21(12)27(22)47)59-38-32(52)29(49)24(44)19(62-38)10-57-37-34(54)35(26(46)18(8-41)61-37)64-39-33(53)30(50)25(45)20(63-39)9-56-36-31(51)28(48)23(43)17(7-40)60-36/h3-6,17-20,23-26,28-41,43-54H,7-10H2,1-2H3/t17-,18-,19-,20-,23-,24-,25-,26-,28+,29+,30+,31-,32-,33-,34-,35+,36-,37-,38-,39+/m1/s1
• 이성체 SMILES: CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)O)O)O
• PubChem CID: 10557731

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 분류 Organooxygen compounds
      • Subclass Carbohydrates and carbohydrate conjugates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 분류: Organooxygen compounds
• Subclass: Carbohydrates and carbohydrate conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Oligosaccharides
• Alternative Parents: Naphthopyranone glycosides Phenolic glycosides Chromones Naphthols and derivatives O-glycosyl compounds Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Pyranones and derivatives Oxanes Vinylogous acids Heteroaromatic compounds Secondary alcohols Oxacyclic compounds Acetals Polyols Organic oxides Hydrocarbon derivatives Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Oligosaccharide - Naphthopyranone glycoside - Phenolic glycoside - Naphthopyranone - Naphthopyran - Chromone - Glycosyl compound - 1-naphthol - O-glycosyl compound - Benzopyran - Naphthalene - 1-benzopyran - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Pyranone - Benzenoid - Pyran - Oxane - Vinylogous acid - Heteroaromatic compound - Secondary alcohol - Acetal - Organoheterocyclic compound - Ether - Oxacycle - Polyol - Alcohol - Hydrocarbon derivative - Primary alcohol - Organic oxide - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.
• External Descriptors: oligosaccharide

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: 920.800 g/mol
• XLogP3: -4.700
• Hydrogen Bond Donor Count: 14
• Hydrogen Bond Acceptor Count: 25
• Rotatable Bond Count: 13
• Exact Mass: 920.28 Da
• Monoisotopic Mass: 920.28 Da
• Topological Polar Surface Area: 393.000 Ų
• Heavy Atom Count: 64
• Formal Charge: 0
• Complexity: 1580.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 20
• 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

자주 묻는 질문

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 218155-40-9. InChIKey HFJDWELARBQGBQ-PFLZFKCOSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.