Cortisol 21-sulfate , CAS No.1253-43-6

CAS: 1253-43-6 Cat. No.: C1056770 Fórmula: C₂₁H₃₀O₈S Peso molecular: 442.500

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

Sorrisos canónicos

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O

IUPAC Name

[2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulfate

InChIKey

JOVLCJDINAUYJW-VWUMJDOOSA-N

INCHI

1S/C21H30O8S/c1-19-7-5-13(22)9-12(19)3-4-14-15-6-8-21(25,17(24)11-29-30(26,27)28)20(15,2)10-16(23)18(14)19/h9,14-16,18,23,25H,3-8,10-11H2,1-2H3,(H,26,27,28)/t14-,15-,16-,18+,19-,20-,21-/m0/s1

Peso molecular

442.500

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Steroids and steroid derivatives
• Subclass: Sulfated steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfated steroids
• Alternative Parents: Gluco/mineralocorticoids, progestogins and derivatives 20-oxosteroids 3-oxo delta-4-steroids 17-hydroxysteroids 11-beta-hydroxysteroids Delta-4-steroids Cyclohexenones Sulfuric acid monoesters Alkyl sulfates Tertiary alcohols Alpha-hydroxy ketones Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homopolycyclic compounds
• Substituents: Progestogin-skeleton - Sulfated steroid skeleton - Pregnane-skeleton - 20-oxosteroid - 3-oxo-delta-4-steroid - 3-oxosteroid - Hydroxysteroid - Oxosteroid - 17-hydroxysteroid - 11-hydroxysteroid - 11-beta-hydroxysteroid - Delta-4-steroid - Cyclohexenone - Sulfate-ester - Sulfuric acid monoester - Alkyl sulfate - Sulfuric acid ester - Tertiary alcohol - Alpha-hydroxy ketone - Cyclic alcohol - Organic sulfuric acid or derivatives - Secondary alcohol - Cyclic ketone - Ketone - Organooxygen compound - Carbonyl group - Organic oxide - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.
• External Descriptors: Sulfates

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

Propriedades químicas e físicas

• Peso molecular: 442.500 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 442.166 Da
• Monoisotopic Mass: 442.166 Da
• Topological Polar Surface Area: 147.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 904.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 7
• 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