Sanggenone C - ≥98% , CAS No.80651-76-9

CAS: 80651-76-9 Cat. No.: S664591 분자식: C₄₀H₃₆O₁₂ 분자량: 708.71

GRADE & PURITY ≥98%

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

사양 및 순도

≥98%

보관 조건

Protected from light,Store at -20°C,Argon charged

배송

Ice chest + Ice pads

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순수함

≥98%

이름과 식별자

• Pubchem Sid: 528772225
• 정식 스마일: CC1=CC(C(C(C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O
• IUPAC Name: 2-[(1S,5S,6R)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-1,3,8,10a-tetrahydroxy-5a-(3-methylbut-2-enyl)-[1]benzofuro[3,2-b]chromen-11-one
• InChIKey: XETHJOZXBVWLLM-QAHMVTMMSA-N
• INCHI: 1S/C40H36O12/c1-18(2)10-11-39-27-9-6-22(43)16-31(27)52-40(39,50)38(49)35-32(51-39)17-30(46)34(37(35)48)26-13-19(3)12-25(23-7-4-20(41)14-28(23)44)33(26)36(47)24-8-5-21(42)15-29(24)45/h4-10,13-17,25-26,33,41-46,48,50H,11-12H2,1-3H3/t25-,26+,33-,39?,40?/m1/s1
• 이성체 SMILES: CC1=C[C@@H]([C@@H]([C@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C=C(C=C3)O)O)C4=C(C5=C(C=C4O)OC6(C7=C(C=C(C=C7)O)OC6(C5=O)O)CC=C(C)C)O
• 대체 CAS: 80651-76-9
• MeSH 용어: cathayanon E;sanggenon C;sanggenone C
• 분자량: 708.71
• Reaxy-Rn: 7743048
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7743048&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Alkyl-phenylketones Chromones Coumarans Resorcinols Benzoyl derivatives Aryl alkyl ketones Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Hemiacetals Polyols Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Alkyl-phenylketone - Chromone - 1-benzopyran - Benzopyran - Chromane - Phenylketone - Coumaran - Resorcinol - Aryl ketone - Aryl alkyl ketone - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ketone - Hemiacetal - Oxacycle - Organoheterocyclic compound - Polyol - Ether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• External Descriptors: Dihyroflavonols

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

• 용해성: DMSO : 100 mg/mL (141.10 mM; Need ultrasonic)
• 감도: light & moisture sensitive
• 분자량: 708.700 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 12
• Rotatable Bond Count: 6
• Exact Mass: 708.221 Da
• Monoisotopic Mass: 708.221 Da
• Topological Polar Surface Area: 214.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1430.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1