Actodigin , CAS No.36983-69-4

CAS: 36983-69-4 Cat. No.: A952305 Molecular Weight: 536.65 PubChem CID: 11954272

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC12CCC(CC1CCC3C2CCC4(C3(CCC4C5=CCOC5=O)O)C)OC6C(C(C(C(O6)CO)O)O)O
• IUPAC Name: 4-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• InChIKey: ACLJAFRNPZVVIW-ADFGDECNSA-N
• INCHI: 1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16+,18-,19+,20-,21-,22-,23+,24-,26-,27+,28-,29+/m1/s1
• Isomeric SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CCOC5=O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• PubChem CID: 11954272
• Molecular Weight: 536.65

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Steroidal glycosides
• Intermediate Tree Nodes: Not available
• Direct Parent: Steroidal glycosides
• Alternative Parents: Steroid lactones Androstane steroids 14-hydroxysteroids Hexoses O-glycosyl compounds Oxanes Butenolides Tertiary alcohols Enoate esters Secondary alcohols Cyclic alcohols and derivatives Lactones Acetals Polyols Oxacyclic compounds Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Steroidal glycoside - Steroid lactone - Androstane-skeleton - 14-hydroxysteroid - Hydroxysteroid - Hexose monosaccharide - Glycosyl compound - O-glycosyl compound - 2-furanone - Monosaccharide - Oxane - Tertiary alcohol - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Dihydrofuran - Cyclic alcohol - Secondary alcohol - Lactone - Carboxylic acid ester - Polyol - Acetal - Monocarboxylic acid or derivatives - Organoheterocyclic compound - Oxacycle - Carboxylic acid derivative - Primary alcohol - Organic oxide - Hydrocarbon derivative - Carbonyl group - Alcohol - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the 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: 536.700 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 536.299 Da
• Monoisotopic Mass: 536.299 Da
• Topological Polar Surface Area: 146.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 970.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 13
• 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