Cabraleahydroxylactone - ≥98% , CAS No.35833-69-3

CAS: 35833-69-3 Cat. No.: C1270177 PubChem CID: 44421648

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Tipo de acción

INHIBITOR

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C5(CCC(=O)O5)C)C)C)C
• IUPAC Name: (5S)-5-[(3R,5R,8R,9R,10R,13R,14R,17S)-3-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-methyloxolan-2-one
• InChIKey: AHDUWGQSZYSNEY-HUOCPXEISA-N
• INCHI: 1S/C27H44O3/c1-23(2)19-10-15-26(5)20(24(19,3)13-11-21(23)28)8-7-17-18(9-14-25(17,26)4)27(6)16-12-22(29)30-27/h17-21,28H,7-16H2,1-6H3/t17-,18+,19+,20-,21-,24+,25-,26-,27+/m1/s1
• Isómeros SMILES: C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)[C@@]5(CCC(=O)O5)C
• CAS alternativo: 35833-69-3
• PubChem CID: 44421648

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Clase: Prenol lipids
• Subclass: Triterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Triterpenoids
• Alternative Parents: Steroid lactones 3-alpha-hydroxysteroids 14-alpha-methylsteroids Gamma butyrolactones Tetrahydrofurans Secondary alcohols Cyclic alcohols and derivatives Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Triterpenoid - Steroid lactone - 3-hydroxysteroid - 14-alpha-methylsteroid - Hydroxysteroid - 3-alpha-hydroxysteroid - Steroid - Gamma butyrolactone - Cyclic alcohol - Tetrahydrofuran - Carboxylic acid ester - Lactone - Secondary alcohol - Monocarboxylic acid or derivatives - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
• External Descriptors: secondary alcohol - gamma-lactone - tetracyclic triterpenoid

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

Propiedades químicas y físicas

• Peso molecular: 416.600 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 416.329 Da
• Monoisotopic Mass: 416.329 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 744.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 9
• 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