20-Hydroxyecdysone 20,22-acetonide , CAS No.22798-96-5

CAS: 22798-96-5 Cat. No.: H935290 PubChem CID: 11060391

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1(OC(C(O1)(C)C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)CCC(C)(C)O)C
• IUPAC Name: (2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-17-[(4R,5R)-5-(3-hydroxy-3-methylbutyl)-2,2,4-trimethyl-1,3-dioxolan-4-yl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• InChIKey: GXNNYSDWRVKVJY-VUYJMULXSA-N
• INCHI: 1S/C30H48O7/c1-25(2,34)11-10-24-29(7,37-26(3,4)36-24)23-9-13-30(35)18-14-20(31)19-15-21(32)22(33)16-27(19,5)17(18)8-12-28(23,30)6/h14,17,19,21-24,32-35H,8-13,15-16H2,1-7H3/t17-,19-,21+,22-,23-,24+,27+,28+,29+,30+/m0/s1
• Isomeric SMILES: C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@@]5([C@H](OC(O5)(C)C)CCC(C)(C)O)C)O
• Alternate CAS: 22798-96-5
• PubChem CID: 11060391

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Cholestane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Cholesterols and derivatives
• Alternative Parents: Ecdysteroids 14-hydroxysteroids 3-beta-hydroxysteroids 3-hydroxy delta-7-steroids 6-oxosteroids Delta-7-steroids Ketals Cyclohexenones Tertiary alcohols 1,3-dioxolanes Cyclic alcohols and derivatives Secondary alcohols Oxacyclic compounds Polyols Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Cholesterol-skeleton - Ecdysteroid - 14-hydroxysteroid - Hydroxysteroid - 2-hydroxysteroid - Oxosteroid - 3-beta-hydroxysteroid - 6-oxosteroid - 3-hydroxysteroid - 3-hydroxy-delta-7-steroid - Delta-7-steroid - Cyclohexenone - Ketal - Cyclic alcohol - Meta-dioxolane - Tertiary alcohol - Ketone - Secondary alcohol - Acetal - Oxacycle - Organoheterocyclic compound - Polyol - Carbonyl group - Alcohol - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as cholesterols and derivatives. These are compounds containing a 3-hydroxylated cholestane core.
• 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: 520.700 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 520.34 Da
• Monoisotopic Mass: 520.34 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 988.000
• 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