Epostane , CAS No.80471-63-2

CAS: 80471-63-2 Cat. No.: E334445 分子式: C₂₂H₃₁NO₃ 分子量: 357.49 PubChem CID: 6917713

Synonyms

4,5-EPOXY-3,17-DIHYDROXY-4,17-DIMETHYLANDROST-2-ENE-2-CARBONITRI | WIN 32729 | UNII-6375T36951 | CETKWEWBSMKADK-GSXVSZIWSA-N | Win-32729 | SCHEMBL8577627 | Epostanum | EPOSTANE [MI] | Epostane [USAN:INN:BAN] | EPOSTANE [USAN] | 4,5-epoxy-3,17-dihydroxy-4,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Epostane is a 3β-HSD (3β-Hydroxysteroid dehydrogenase) inhibitor and a derivative of trilostane. Epostane is also an interceptive.

仕様

同義語

4,5-EPOXY-3,17-DIHYDROXY-4,17-DIMETHYLANDROST-2-ENE-2-CARBONITRI | WIN 32729 | UNII-6375T36951 | CETKWEWBSMKADK-GSXVSZIWSA-N | Win-32729 | SCHEMBL8577627 | Epostanum | EPOSTANE [MI] | Epostane [USAN:INN:BAN] | EPOSTANE [USAN] | 4,5-epoxy-3,17-dihydroxy-4,

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

製品の性質

pKa

pKₐ: 9.87 (Predicted)

名前と識別子

カノニカル・スマイル

CC12CCC3C(C1CCC2(C)O)CCC45C3(CC(=C(C4(O5)C)O)C#N)C

IUPAC Name

(1S,2R,6R,8S,11S,12S,15S,16S)-5,15-dihydroxy-2,6,15,16-tetramethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadec-4-ene-4-carbonitrile

InChIKey

CETKWEWBSMKADK-GSXVSZIWSA-N

INCHI

1S/C22H31NO3/c1-18-8-6-16-14(15(18)7-9-20(18,3)25)5-10-22-19(16,2)11-13(12-23)17(24)21(22,4)26-22/h14-16,24-25H,5-11H2,1-4H3/t14-,15-,16-,18-,19+,20-,21+,22-/m0/s1

異性体SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@]45[C@@]3(CC(=C([C@]4(O5)C)O)C#N)C

RTECS

BV8087520

PubChem CID

6917713

分子量

357.49

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: Tertiary alcohols Cyclic alcohols and derivatives Oxacyclic compounds Nitriles Epoxides Enols Dialkyl ethers Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Estrane-skeleton - Cyclic alcohol - Tertiary alcohol - Dialkyl ether - Enol - Oxirane - Ether - Carbonitrile - Nitrile - Organoheterocyclic compound - Oxacycle - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aliphatic heteropolycyclic 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

作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO, methanol, chloroform, and pyridine.
• 屈折率: n20D1.60 (Predicted)
• 比旋光度［α］: α20/D +76.1°, c = 0.31 in pyridine
• 沸点（°C）: ~495.0° C at 760 mmHg (Predicted)
• 融点（°C）: 98-102° C
• 分子量: 357.500 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 357.23 Da
• Monoisotopic Mass: 357.23 Da
• Topological Polar Surface Area: 76.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 782.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 8
• 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