Ajugasterone C - ≥98% , CAS No.23044-80-6

CAS: 23044-80-6 Cat. No.: A1028879 Summenformel: C₂₇H₄₄O₇ Molekulargewicht: 480.63 PubChem CID: 441826

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: CC(C)CCC(C(C)(C1CCC2(C1(CC(C3C2=CC(=O)C4C3(CC(C(C4)O)O)C)O)C)O)O)O
• IUPAC Name: (2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• InChIKey: LQGNCUXDDPRDJH-UKTRSHMFSA-N
• INCHI: 1S/C27H44O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h11,14-15,18-23,29-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1
• Isomere SMILES: CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O
• PubChem CID: 441826
• Molekulargewicht: 480.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Klasse Steroids and steroid derivatives
      • Subclass Bile acids, alcohols and derivatives

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Klasse: Steroids and steroid derivatives
• Subclass: Bile acids, alcohols and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxy bile acids, alcohols and derivatives
• Alternative Parents: Cholesterols and derivatives Ecdysteroids 6-oxosteroids 3-hydroxy delta-7-steroids 3-beta-hydroxysteroids 14-hydroxysteroids 11-alpha-hydroxysteroids Delta-7-steroids Cyclohexenones Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Polyols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Hexahydroxy bile acid, alcohol, or derivatives - Cholesterol - Cholesterol-skeleton - Cholestane-skeleton - Ecdysteroid - Hydroxy bile acid, alcohol, or derivatives - 22-hydroxysteroid - 20-hydroxysteroid - 11-hydroxysteroid - 11-alpha-hydroxysteroid - 3-beta-hydroxysteroid - 6-oxosteroid - 3-hydroxysteroid - Oxosteroid - 3-hydroxy-delta-7-steroid - 2-hydroxysteroid - Hydroxysteroid - 14-hydroxysteroid - Delta-7-steroid - Cyclohexenone - Tertiary alcohol - Cyclic alcohol - Secondary alcohol - Ketone - Polyol - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxide - Aliphatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as hydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing at least hydroxyl group.
• External Descriptors: cholestane

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: 480.600 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 6
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 480.309 Da
• Monoisotopic Mass: 480.309 Da
• Topological Polar Surface Area: 138.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 856.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 11
• 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