AstragalosideⅠ - analytical standard, ≥98% , CAS No.84680-75-1

CAS: 84680-75-1 Cat. No.: A115718 분자식: C₄₅H₇₂O₁₆ 분자량: 869.04 PubChem CID: 51346122

GRADE & PURITY Analytical standard, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

analytical standard, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

분석 표준물질

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528776711
• 정식 스마일: CC(=O)OC1C(COC(C1OC(=O)C)OC2CCC34CC35CCC6(C(C(CC6(C5CC(C4C2)OC7C(C(C(C(O7)CO)O)O)O)C)O)C8(CCC(O8)C(C)(C)O)C)C)O
• IUPAC Name: [(2S,3R,4S,5R)-3-acetyloxy-5-hydroxy-2-[[(1R,3R,6S,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-4-yl] acetate
• InChIKey: GBPDDYORNLOZID-ZHIISFHXSA-N
• INCHI: 1S/C43H68O16/c1-20(45)54-33-25(48)18-53-37(34(33)55-21(2)46)56-22-8-11-42-19-43(42)13-12-39(5)35(41(7)10-9-29(59-41)38(3,4)52)24(47)16-40(39,6)28(43)15-26(23(42)14-22)57-36-32(51)31(50)30(49)27(17-44)58-36/h22-37,44,47-52H,8-19H2,1-7H3/t22-,23?,24-,25+,26-,27+,28-,29-,30+,31-,32+,33-,34+,35-,36+,37-,39+,40-,41+,42+,43+/m0/s1
• 이성체 SMILES: CC(=O)O[C@H]1[C@@H](CO[C@H]([C@@H]1OC(=O)C)O[C@H]2CC[C@]34C[C@@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5C[C@@H](C4C2)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CC[C@H](O8)C(C)(C)O)C)C)O
• PubChem CID: 51346122
• 분자량: 869.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Terpene glycosides

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Terpene glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Diterpene glycosides
• Alternative Parents: 16-beta-hydroxysteroids Diterpenoids O-glycosyl compounds Oxanes Monosaccharides Dicarboxylic acids and derivatives Tetrahydrofurans Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Polyols Oxacyclic compounds Dialkyl ethers Acetals Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Diterpene glycoside - Diterpenoid - 16-hydroxysteroid - 16-beta-hydroxysteroid - Hydroxysteroid - Steroid - O-glycosyl compound - Glycosyl compound - Oxane - Monosaccharide - Dicarboxylic acid or derivatives - Tetrahydrofuran - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Dialkyl ether - Carboxylic acid derivative - Acetal - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - Alcohol - Aliphatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as diterpene glycosides. These are diterpenoids in which an isoprene unit is glycosylated.
• 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: 841.000 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 11
• Exact Mass: 840.451 Da
• Monoisotopic Mass: 840.451 Da
• Topological Polar Surface Area: 240.000 Ų
• Heavy Atom Count: 59
• Formal Charge: 0
• Complexity: 1610.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 20
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1