Axillaridine A - ≥96% , CAS No.128255-16-3

CAS: 128255-16-3 Cat. No.: A1014294 PubChem CID: 3004425

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Action Type

INHIBITOR

Purity

≥96%

Names and Identifiers

• Canonical Smiles: CC(C1CCC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
• IUPAC Name: N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide
• InChIKey: ZMAOKPMWBVUQPK-IWDJEAQTSA-N
• INCHI: 1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1
• Isomeric SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
• PubChem CID: 3004425

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Steroids and steroid derivatives
      • Subclass Oxosteroids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Oxosteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxosteroids
• Alternative Parents: Pregnane steroids Pregnane-type alkaloids Azasteroids and derivatives Benzamides Alkaloids and derivatives Benzoyl derivatives Cyclohexenones Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 22-azasteroid - Pregnane-skeleton - Pregnane-type alkaloid - Steroidal alkaloid - Oxosteroid - 4-oxosteroid - Azasteroid - Alkaloid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Cyclohexenone - Benzenoid - Monocyclic benzene moiety - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Ketone - Carboxylic acid derivative - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Amine - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as oxosteroids. These are steroid derivatives carrying a C=O group attached to steroid skeleton.
• 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

Chemical and Physical Properties

• Molecular Weight: 462.700 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 462.325 Da
• Monoisotopic Mass: 462.325 Da
• Topological Polar Surface Area: 49.400 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 843.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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