Platycodigenin , CAS No.22327-82-8

CAS: 22327-82-8 Cat. No.: P1332309 Fórmula: C₃₀H₄₈O₇ Peso molecular: 520.71 PubChem CID: 12314399

Storage

Room temperature

Shipped In

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Especificações

Condições de armazenamento de armazenamento

Room temperature

Enviado em

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Nomes e identificadores

Sorrisos canónicos

CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)CO)O)O)C)C)C(=O)O)C

IUPAC Name

(4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,10,11-trihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

InChIKey

APTNOIWSCDBIAS-PCHRGASXSA-N

INCHI

1S/C30H48O7/c1-25(2)10-11-30(24(36)37)18(12-25)17-6-7-20-26(3)13-19(33)23(35)29(15-31,16-32)21(26)8-9-27(20,4)28(17,5)14-22(30)34/h6,18-23,31-35H,7-16H2,1-5H3,(H,36,37)/t18-,19-,20+,21+,22+,23-,26+,27+,28+,30+/m0/s1

SMILES isoméricas

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H](C3(CO)CO)O)O)C

PubChem CID

12314399

Peso molecular

520.71

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: 12-alpha-hydroxysteroids Beta hydroxy acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Polyols Monocarboxylic acids and derivatives Carboxylic acids Primary alcohols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Triterpenoid - 12-alpha-hydroxysteroid - 12-hydroxysteroid - Hydroxysteroid - Steroid - Beta-hydroxy acid - Hydroxy acid - Cyclic alcohol - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Polyol - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Alcohol - Primary alcohol - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic homopolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 520.700 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 520.34 Da
• Monoisotopic Mass: 520.34 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 986.000
• 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

Perguntas frequentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 22327-82-8, the molecular formula is C30H48O7, and the molecular weight is 520.71 g/mol. InChIKey APTNOIWSCDBIAS-PCHRGASXSA-N.

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.