Macrocarpal C , CAS No.142628-53-3

CAS: 142628-53-3 Cat. No.: M1322393 PubChem CID: 454459

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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이름과 식별자

• 정식 스마일: CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3=C)C
• IUPAC Name: 5-[(1R)-1-[(1aR,4aR,7S,7aR,7bR)-1,1,7-trimethyl-4-methylidene-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde
• InChIKey: IEWHEHWXBLPFER-HUCVFKCKSA-N
• INCHI: 1S/C28H38O5/c1-14(2)11-20(21-25(32)17(12-29)24(31)18(13-30)26(21)33)28(6)10-9-16-15(3)7-8-19-23(22(16)28)27(19,4)5/h12-14,16,19-20,22-23,31-33H,3,7-11H2,1-2,4-6H3/t16-,19+,20-,22+,23+,28+/m0/s1
• 이성체 SMILES: CC(C)C[C@@H](C1=C(C(=C(C(=C1O)C=O)O)C=O)O)[C@]2(CC[C@@H]3[C@@H]2[C@H]4[C@H](C4(C)C)CCC3=C)C
• 대체 CAS: 142628-53-3
• PubChem CID: 454459
• MeSH 용어: macrocarpal C

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Prenol lipids
      • Subclass Sesquiterpenoids
        • Level5 Aromadendrane sesquiterpenoids
          • Level6 5,10-cycloaromadendrane sesquiterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Prenol lipids
• Subclass: Sesquiterpenoids
• Intermediate Tree Nodes: Aromadendrane sesquiterpenoids
• Direct Parent: 5,10-cycloaromadendrane sesquiterpenoids
• Alternative Parents: Guaianes Acylphloroglucinols and derivatives Hydroxybenzaldehydes Benzoyl derivatives Vinylogous acids Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Guaiane sesquiterpenoid - 5,10-cycloaromadendrane sesquiterpenoid - Acylphloroglucinol derivative - Benzenetriol - Phloroglucinol derivative - Hydroxybenzaldehyde - Benzoyl - Benzaldehyde - Aryl-aldehyde - Phenol - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Polyol - Hydrocarbon derivative - Aldehyde - Organooxygen compound - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as 5,10-cycloaromadendrane sesquiterpenoids. These are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton.
• 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: 454.600 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 454.272 Da
• Monoisotopic Mass: 454.272 Da
• Topological Polar Surface Area: 94.800 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 767.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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 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.

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

The CAS Number is 142628-53-3. InChIKey IEWHEHWXBLPFER-HUCVFKCKSA-N.