Epipregnanolone - ≥98% , CAS No.128-21-2

CAS: 128-21-2 Cat. No.: E696523 분자식: C₂₁H₃₄O₂ 분자량: 318.49

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

사양 및 순도

≥98%

보관 조건

Room temperature

순수함

≥98%

이름과 식별자

• 정식 스마일: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
• IUPAC Name: 1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• InChIKey: AURFZBICLPNKBZ-GRWISUQFSA-N
• INCHI: 1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1
• 이성체 SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C
• 분자량: 318.49
• Reaxy-Rn: 2565049
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2565049&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Steroids and steroid derivatives
• Subclass: Pregnane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Gluco/mineralocorticoids, progestogins and derivatives
• Alternative Parents: 20-oxosteroids 3-beta-hydroxysteroids Secondary alcohols Ketones Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - 20-oxosteroid - 3-hydroxysteroid - Hydroxysteroid - 3-beta-hydroxysteroid - Oxosteroid - Cyclic alcohol - Ketone - Secondary alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Aliphatic homopolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as gluco/mineralocorticoids, progestogins and derivatives. These are steroids with a structure based on a hydroxylated prostane moiety.
• External Descriptors: C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 318.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 318.256 Da
• Monoisotopic Mass: 318.256 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 500.000
• 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