Estriol 17-sulfate , CAS No.42028-21-7

CAS: 42028-21-7 Cat. No.: E1272346 PubChem CID: 135126

Storage

Room temperature

Shipped In

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Specifications

Conditions de stockage de stockage

Room temperature

Expédié en

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Noms et identifiants

Sourires canoniques

CC12CCC3C(C1CC(C2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O

IUPAC Name

[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate

InChIKey

HTAOZBHEZQGPLH-ZXXIGWHRSA-N

INCHI

1S/C18H24O6S/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)24-25(21,22)23/h3,5,8,13-17,19-20H,2,4,6-7,9H2,1H3,(H,21,22,23)/t13-,14-,15+,16-,17+,18+/m1/s1

Isomères SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O

CAS alternatif

42028-21-7

PubChem CID

135126

Termes d'entrée MeSH

estriol 17-sulfate;estriol 17-sulfate, (6beta,17beta)-isomer

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: Estrogens and derivatives 3-hydroxysteroids 16-alpha-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-2-unsubstituted benzenoids Sulfuric acid monoesters Alkyl sulfates Secondary alcohols Cyclic alcohols and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Sulfated steroid skeleton - Estrogen-skeleton - 16-hydroxysteroid - 16-alpha-hydroxysteroid - Hydroxysteroid - Estrane-skeleton - 3-hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Sulfuric acid ester - Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Organic sulfuric acid or derivatives - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aromatic homopolycyclic compound
• Description: 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: 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

Propriétés chimiques et physiques

• Poids moléculaire: 368.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 368.129 Da
• Monoisotopic Mass: 368.129 Da
• Topological Polar Surface Area: 112.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 616.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 6
• 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