Sootepin D , CAS No.1154518-97-4

CAS: 1154518-97-4 Cat. No.: S1231172 PubChem CID: 44179869

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Namen und Kennungen

• Kanonisches Lächeln: CC(CCC=C(C)C=O)C1CCC2(C1(CCC34C2CCC(C3(C4)CCC(=O)OC)C(=C)CO)C)C
• IUPAC Name: methyl 3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoate
• InChIKey: ILOHMDKQENYFEG-YSIJHDMVSA-N
• INCHI: 1S/C31H48O4/c1-21(18-32)8-7-9-22(2)24-12-14-29(5)26-11-10-25(23(3)19-33)30(15-13-27(34)35-6)20-31(26,30)17-16-28(24,29)4/h8,18,22,24-26,33H,3,7,9-17,19-20H2,1-2,4-6H3/b21-8+/t22-,24-,25+,26+,28-,29+,30-,31+/m1/s1
• Isomere SMILES: C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)OC)C(=C)CO)C)C
• PubChem CID: 44179869

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Prenol lipids
      • Subclass Triterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Carbocyclic fatty acids Hydroxy fatty acids Fatty acid esters Methyl esters Enals Monocarboxylic acids and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - Carbocyclic fatty acid - Fatty acid ester - Hydroxy fatty acid - Fatty acyl - Alpha,beta-unsaturated aldehyde - Enal - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Aldehyde - Carbonyl group - Organic oxygen compound - Alcohol - Organooxygen compound - Primary alcohol - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 484.700 g/mol
• XLogP3: 7.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 484.355 Da
• Monoisotopic Mass: 484.355 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 890.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

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

The CAS Number is 1154518-97-4. InChIKey ILOHMDKQENYFEG-YSIJHDMVSA-N.

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