Melengestrol - ≥95% , CAS No.5633-18-1

CAS: 5633-18-1 Cat. No.: M1346186 Formule: C₂₃H₃₀O₃ Poids moléculaire: 354.48 Numéro CE: 227-073-3 PubChem CID: 9906614

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

CC1=CC2C(CCC3(C2CC(=C)C3(C(=O)C)O)C)C4(C1=CC(=O)CC4)C

IUPAC Name

(8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

InChIKey

OKHAOBQKCCIRLO-IBVJIVQJSA-N

INCHI

1S/C23H30O3/c1-13-10-17-18(21(4)8-6-16(25)12-19(13)21)7-9-22(5)20(17)11-14(2)23(22,26)15(3)24/h10,12,17-18,20,26H,2,6-9,11H2,1,3-5H3/t17-,18+,20+,21-,22+,23+/m1/s1

Isomères SMILES

CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C

PubChem CID

9906614

Poids moléculaire

354.48

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: 20-oxosteroids 3-oxosteroids 17-hydroxysteroids Cyclohexenones Tertiary alcohols Alpha-hydroxy ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxosteroid - 17-hydroxysteroid - Oxosteroid - Hydroxysteroid - Cyclohexenone - Alpha-hydroxy ketone - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Ketone - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Alcohol - Aliphatic homopolycyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 354.500 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 354.219 Da
• Monoisotopic Mass: 354.219 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 787.000
• 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