Plomestane , CAS No.77016-85-4

CAS: 77016-85-4 Cat. No.: P669037 Molecular Weight: 310.4 PubChem CID: 9904788

Synonyms

Plomestane | MDL-18962 | MDL 18,962 | FL3VS913TW | 10-(2-Propynyl)estr-4-ene-3,17-dione | Estr-4-ene-3,17-dione, 10-(2-propynyl)- | Plomestane [USAN:INN] | UNII-FL3VS913TW | PLOMESTANE [INN] | Plomestane (USAN/INN) | PLOMESTANE [USAN] | JKPDEYAOCSQBSZ-OEU

Storage

Room temperature

Specifications

Synonyms

Plomestane | MDL-18962 | MDL 18, 962 | FL3VS913TW | 10-(2-Propynyl)estr-4-ene-3, 17-dione | Estr-4-ene-3, 17-dione, 10-(2-propynyl)- | Plomestane [USAN:INN] | UNII-FL3VS913TW | PLOMESTANE [INN] | Plomestane (USAN/INN) | PLOMESTANE [USAN] | JKPDEYAOCSQBSZ-OEU

Storage

Room temperature

Product Properties

• ALogP: 2.8

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@]34CC#C
• PubChem CID: 9904788
• Molecular Weight: 310.4

Taxonomic Classification

Taxonomy Tree

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

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

Associated Targets(Human)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 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