Delmadinone Acetate - ≥95% , CAS No.13698-49-2

CAS: 13698-49-2 Cat. No.: D1055813 Formula: C₂₃H₂₇ClO₄ Peso molecolare: 402.91 Numero EC: 237-219-8 PubChem CID: 10135765

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)C=CC34C)Cl)C)OC(=O)C

IUPAC Name

[(8R,9S,10R,13S,14S,17R)-17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate

InChIKey

CGBCCZZJVKUAMX-DFXBJWIESA-N

INCHI

1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

Isomeri SMILES

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C=C[C@]34C)Cl)C)OC(=O)C

PubChem CID

10135765

Peso molecolare

402.91

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: Steroid esters 20-oxosteroids Halogenated steroids 3-oxo delta-1,4-steroids Delta-1,4-steroids Alpha-acyloxy ketones Cyclic ketones Carboxylic acid esters Vinyl chlorides Monocarboxylic acids and derivatives Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - Steroid ester - 20-oxosteroid - 3-oxo-delta-1,4-steroid - 3-oxosteroid - 6-halo-steroid - Halo-steroid - Oxosteroid - Delta-1,4-steroid - Alpha-acyloxy ketone - Carboxylic acid ester - Cyclic ketone - Ketone - Carboxylic acid derivative - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organohalogen compound - Organochloride - Aliphatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• 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: 402.900 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 402.16 Da
• Monoisotopic Mass: 402.16 Da
• Topological Polar Surface Area: 60.400 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 868.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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