4-Hydroxy Mestranol , CAS No.65694-22-6

CAS: 65694-22-6 Cat. No.: H935933 分子式: C₂₁H₂₆O₃ 分子量: 326.43 PubChem CID: 24840634

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4O)OC
• IUPAC Name: (8R,9S,13S,14S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-4,17-diol
• InChIKey: SRAITNKTWXKYDH-QOGIMEQTSA-N
• INCHI: 1S/C21H26O3/c1-4-21(23)12-10-17-15-5-6-16-13(7-8-18(24-3)19(16)22)14(15)9-11-20(17,21)2/h1,7-8,14-15,17,22-23H,5-6,9-12H2,2-3H3/t14-,15-,17+,20+,21+/m1/s1
• 異性体SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4O)OC
• PubChem CID: 24840634
• 分子量: 326.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrane steroids
• Alternative Parents: 17-hydroxysteroids Phenanthrenes and derivatives Tetralins Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Ynones Tertiary alcohols Cyclic alcohols and derivatives Acetylides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrane-skeleton - 4-hydroxysteroid - Hydroxysteroid - 17-hydroxysteroid - Phenanthrene - Tetralin - Anisole - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Ynone - Benzenoid - Tertiary alcohol - Cyclic alcohol - Acetylide - Ether - Hydrocarbon derivative - Alcohol - Organooxygen compound - Organic oxygen compound - Aromatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as estrane steroids. These are steroids with a structure based on the estrane skeleton.
• 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

化学的性質と物理的性質

• 分子量: 326.400 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 326.188 Da
• Monoisotopic Mass: 326.188 Da
• Topological Polar Surface Area: 49.700 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 551.000
• 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

よくある質問

How should this product be stored?

Store at room temperature.

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

The CAS Number is 65694-22-6, the molecular formula is C21H26O3, and the molecular weight is 326.43 g/mol. InChIKey SRAITNKTWXKYDH-QOGIMEQTSA-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.