Dicirenone , CAS No.41020-79-5

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

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Names and Identifiers

Canonical Smiles

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

Isomeric 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

Molecular Weight

428.56

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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