20β-Dihydrocortisol - ≥95% , CAS No.116-58-5

CAS: 116-58-5 Cat. No.: D334477 分子式: C₂₁H₃₂O₅ 分子量: 364.48

GRADE & PURITY ≥95%

Synonyms

20beta-Dihydrocortisol | Reichstein's substance E | Reichstein's compound E | 20beta-Hydroxycortisol | 4-Pregnene-11beta,17alpha,20beta,21-tetrol-3-one | 20b-Dihydrocortisol | (11beta,20S)-11,17,20,21-Tetrahydroxypregn-4-En-3-One | (11β,20S)-11,17,20,21-t

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

同義語

20beta-Dihydrocortisol | Reichstein's substance E | Reichstein's compound E | 20beta-Hydroxycortisol | 4-Pregnene-11beta,17alpha,20beta,21-tetrol-3-one | 20b-Dihydrocortisol | (11beta,20S)-11,17,20,21-Tetrahydroxypregn-4-En-3-One | (11β,20S)-11,17,20,21-t

仕様と純度

≥95%

保管条件

Store at 2-8°C

入荷

Wet ice

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。

純度

≥95%

名前と識別子

• カノニカル・スマイル: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(CO)O)O)C)O
• IUPAC Name: (8S,9S,10R,11S,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-11,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
• InChIKey: AWWCEQOCFFQUKS-LCGKLAOVSA-N
• INCHI: 1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-18,22,24-26H,3-8,10-11H2,1-2H3/t14-,15-,16-,17+,18+,19-,20-,21-/m0/s1
• 異性体SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4([C@@H](CO)O)O)C)O
• 分子量: 364.48
• Reaxy-Rn: 3449027
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3449027&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Steroids and steroid derivatives
• Subclass: Hydroxysteroids
• Intermediate Tree Nodes: Not available
• Direct Parent: 21-hydroxysteroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 3-oxo delta-4-steroids 17-hydroxysteroids 11-beta-hydroxysteroids Delta-4-steroids Cyclohexenones Tertiary alcohols Secondary alcohols Cyclic alcohols and derivatives Primary alcohols Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 21-hydroxysteroid - Pregnane-skeleton - 3-oxo-delta-4-steroid - 3-oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Oxosteroid - Delta-4-steroid - Cyclohexenone - Cyclic alcohol - Tertiary alcohol - Cyclic ketone - Secondary alcohol - Ketone - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Primary alcohol - Alcohol - Organooxygen compound - Aliphatic homopolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 21-hydroxysteroids. These are steroids carrying a hydroxyl group at the 21-position of the steroid backbone.
• 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

• 溶解度: DMSO (Slightly)；Methanol(Slightly)
• 融点（°C）: >212° C (dec.)
• 分子量: 364.500 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 364.225 Da
• Monoisotopic Mass: 364.225 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 644.000
• 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