4-Pregnene-3,11,20-trione - ≥97% , CAS No.516-15-4

CAS: 516-15-4 Cat. No.: K170722 Molecular Weight: 328.456 EC Number: 208-222-1

GRADE & PURITY ≥97%

Synonyms

Ketogestin | SCHEMBL668966 | (8S,9S,10R,13S,14S,17S)-17-Acetyl-10,13-dimethyl-7,8,9,10,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11(2H,6H)-dione | 4-07-00-02800 (Beilstein Handbook Reference) | CHEBI:166773 | AKOS015841173 | .DELTA.4-PREG

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Ketogestin | SCHEMBL668966 | (8S, 9S, 10R, 13S, 14S, 17S)-17-Acetyl-10, 13-dimethyl-7, 8, 9, 10, 12, 13, 14, 15, 16, 17-decahydro-1H-cyclopenta[a]phenanthrene-3, 11(2H, 6H)-dione | 4-07-00-02800 (Beilstein Handbook Reference) | CHEBI:166773 | AKOS015841173 | .DELTA.4-PREG

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186811
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186811
• Canonical Smiles: CC(=O)C1CCC2C1(CC(=O)C3C2CCC4=CC(=O)CCC34C)C
• IUPAC Name: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione
• InChIKey: WKAVAGKRWFGIEA-DADBAOPHSA-N
• INCHI: 1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h10,15-17,19H,4-9,11H2,1-3H3/t15-,16+,17-,19+,20-,21+/m0/s1
• Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
• Molecular Weight: 328.456
• Reaxy-Rn: 2063773
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2063773&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 3-oxo delta-4-steroids 11-oxosteroids Delta-4-steroids Cyclohexenones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-oxo-delta-4-steroid - 3-oxosteroid - 11-oxosteroid - Oxosteroid - Delta-4-steroid - Cyclohexenone - Ketone - Cyclic ketone - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Carbonyl group - Organic oxide - 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

Associated Targets(Human)

SERPINA6 Tchem Corticosteroid-binding globulin (1 Activities)

Discover Target: SERPINA6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

PGR Tclin Progesterone receptor (8562 Activities)

Discover Target: PGR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

SERPINA6 Tchem Corticosteroid binding globulin (274 Activities)

Discover Target: SERPINA6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Specific Rotation[α]: 275° (C=1,CHCl3)
• Melt Point(°C): 173 °C
• Molecular Weight: 328.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 328.204 Da
• Monoisotopic Mass: 328.204 Da
• Topological Polar Surface Area: 51.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 660.000
• 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

References

1. Jiaxuan Xia, Zicheng Gan, Jixian Zhang, Meichen Dong, Shengyao Liu, Bangchun Cui, Pengcheng Guo, Zhiqing Pang, Tun Lu, Ning Gu, Defang Ouyang, Chengtao Li, Shuangjia Zheng, Jianxin Wang.  (2025)  Geometric-aware deep learning enables discovery of bifunctional ligand-based liposomes for tumor targeting therapy.  Nano Today,      [PMID:] [10.1016/j.nantod.2025.102668]