Dicirenone , CAS No.41020-79-5

CAS: 41020-79-5 Cat. No.: D1344232 Formula: C₂₆H₃₆O₅ Peso molecolare: 428.56 PubChem CID: 10387872

Storage

Room temperature

Shipped In

Normal

Specifiche

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Tipo di azione

ANTAGONIST

Nomi e identificatori

Sorrisi canonici

CC(C)OC(=O)C1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C

IUPAC Name

propan-2-yl (7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

InChIKey

WUVPAYPBMZMHJO-IMNLCBETSA-N

INCHI

1S/C26H36O5/c1-15(2)30-23(29)18-14-16-13-17(27)5-9-24(16,3)19-6-10-25(4)20(22(18)19)7-11-26(25)12-8-21(28)31-26/h13,15,18-20,22H,5-12,14H2,1-4H3/t18-,19+,20+,22-,24+,25+,26-/m1/s1

Isomeri SMILES

CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C

PubChem CID

10387872

Peso molecolare

428.56

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Steroids and steroid derivatives
      • Subclass Steroid lactones

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Steroid lactones
• Intermediate Tree Nodes: Not available
• Direct Parent: Spironolactones and derivatives
• Alternative Parents: 3-oxo delta-4-steroids Delta-4-steroids Cyclohexenones Gamma butyrolactones Dicarboxylic acids and derivatives Oxolanes Carboxylic acid esters Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Spironolactone - 3-oxo-delta-4-steroid - 3-oxosteroid - Oxosteroid - Delta-4-steroid - Cyclohexenone - Dicarboxylic acid or derivatives - Gamma butyrolactone - Oxolane - Carboxylic acid ester - Cyclic ketone - Lactone - Ketone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organic oxide - Organooxygen compound - Aliphatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as spironolactones and derivatives. These are steroid lactones with a structure based on the spironolactone 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

Proprietà chimiche e fisiche

• Peso molecolare: 428.600 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 428.256 Da
• Monoisotopic Mass: 428.256 Da
• Topological Polar Surface Area: 69.700 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 858.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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