Plomestane , CAS No.77016-85-4

CAS: 77016-85-4 Cat. No.: P669037 Formule: C₂₁H₂₆O₂ Poids moléculaire: 310.4 PubChem CID: 9904788

Synonyms

Plomestane|MDL-18962|MDL 18,962|10-(2-Propynyl)estr-4-ene-3,17-dione|Estr-4-ene-3,17-dione, 10-(2-propynyl)-|Plomestane [USAN:INN]|PLOMESTANE [INN]|Plomestane (USAN/INN)|PLOMESTANE [USAN]|10-propargylestr-4-ene-3,17-dione|10beta-propargyl-estra-4-ene-3,17-dione|10-(2-propynyl)-estr-4-ene-3,17-dione|10-(2-PROPYNL)-ESTR-4-ENE-3,17-DIONE|(8R,9S,10S,13S,14S)-13-methyl-10-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

Storage

Room temperature

Spécifications

Synonymes

Plomestane | MDL-18962 | MDL 18,962 | 10-(2-Propynyl)estr-4-ene-3,17-dione | Estr-4-ene-3,17-dione, 10-(2-propynyl)- | Plomestane [USAN:INN] | PLOMESTANE [INN] | Plomestane (USAN/INN) | PLOMESTANE [USAN] | 10-propargylestr-4-ene-3,17-dione | 10beta-propargyl-estra-4-ene-3,17-dione | 10-(2-propynyl)-estr-4-ene-3,17-dione | 10-(2-PROPYNL)-E Afficher plus

Conditions de stockage de stockage

Room temperature

Propriétés du produit

ALogP

2.8

Noms et identifiants

Sourires canoniques

CC12CCC3C(C1CCC2=O)CCC4=CC(=O)CCC34CC#C

IUPAC Name

(8R,9S,10S,13S,14S)-13-methyl-10-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione

InChIKey

JKPDEYAOCSQBSZ-OEUJLIAZSA-N

INCHI

1S/C21H26O2/c1-3-10-21-12-8-15(22)13-14(21)4-5-16-17-6-7-19(23)20(17,2)11-9-18(16)21/h1,13,16-18H,4-12H2,2H3/t16-,17-,18-,20-,21-/m0/s1

Isomères SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CC#C

PubChem CID

9904788

Poids moléculaire

310.4

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrogens and derivatives
• Alternative Parents: 3-oxo delta-4-steroids 17-oxosteroids Delta-4-steroids Cyclohexenones Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Estrogen-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - 17-oxosteroid - Oxosteroid - Delta-4-steroid - Cyclohexenone - Ketone - Cyclic ketone - Acetylide - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Aliphatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
• 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

Cibles associées (humaines)

CYP19A1 Tclin Aromatase (4 Activities)

Discover Target: CYP19A1

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

CYP19A1 Tclin Cytochrome P450 19A1 (6099 Activities)

Discover Target: CYP19A1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 310.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 310.193 Da
• Monoisotopic Mass: 310.193 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 648.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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

Foire aux questions

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 77016-85-4, the molecular formula is C21H26O2, and the molecular weight is 310.4 g/mol. InChIKey JKPDEYAOCSQBSZ-OEUJLIAZSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.