1-Dehydroxy-23-deoxojessic acid - ≥95% , CAS No.149252-87-9

CAS: 149252-87-9 Cat. No.: D974077 PubChem CID: 3008861

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥95%

Nomes e identificadores

Sorrisos canónicos

CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C(=O)O)O)C)C

IUPAC Name

(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid

InChIKey

RLRGKMMFFVWPHT-NUYPAGBLSA-N

INCHI

1S/C31H50O3/c1-19(2)20(3)8-9-21(4)22-12-14-28(6)23-10-11-24-29(7,26(33)34)25(32)13-15-30(24)18-31(23,30)17-16-27(22,28)5/h19,21-25,32H,3,8-18H2,1-2,4-7H3,(H,33,34)/t21-,22-,23+,24+,25+,27-,28+,29+,30-,31+/m1/s1

SMILES isoméricas

C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)C)C

PubChem CID

3008861

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Cycloartanols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Cycloartanols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Cycloartanols and derivatives
• Alternative Parents: Triterpenoids 4-carboxy steroids 3-beta-hydroxysteroids Beta hydroxy acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Cycloartanol-skeleton - 9b,19-cyclo-lanostane-skeleton - Cycloartane-skeleton - Triterpenoid - 4-carboxy steroid - Steroid acid - 3-hydroxysteroid - 15-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Beta-hydroxy acid - Hydroxy acid - Cyclic alcohol - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.
• 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

Propriedades químicas e físicas

• Peso molecular: 470.700 g/mol
• XLogP3: 9.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 470.376 Da
• Monoisotopic Mass: 470.376 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 878.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 10
• 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