Estradiol 3-sulfamate - ≥99% , CAS No.172377-52-5

CAS: 172377-52-5 Cat. No.: E768925 EC Number: 658-092-9 PubChem CID: 6918339

GRADE & PURITY ≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Estradiol 3-sulfamate (BLE 00084; E2MATE; ES-J 995) is a long-acting and orally active steroid sulfatase inhibitor; inhibits estrone sulfatase with an IC50 of 251 nM and a Ki of 133 nM.

Specifications

Specifications & Purity

≥99%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N
• IUPAC Name: [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfamate
• InChIKey: YXYXCSOJKUAPJI-ZBRFXRBCSA-N
• INCHI: 1S/C18H25NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,20H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,17+,18+/m1/s1
• Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)N
• Alternate CAS: 172377-52-5
• PubChem CID: 6918339
• MeSH Entry Terms: E2MATE cpd;estradiol-3-O-sulfamate

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Steroids and steroid derivatives
• Subclass: Estrane steroids
• Intermediate Tree Nodes: Not available
• Direct Parent: Estrane steroids
• Alternative Parents: 17-hydroxysteroids Phenanthrenes and derivatives Tetralins Organic sulfuric acids and derivatives Secondary alcohols Cyclic alcohols and derivatives Organic oxides Organic nitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Estrane-skeleton - Hydroxysteroid - 17-hydroxysteroid - Phenanthrene - Tetralin - Benzenoid - Cyclic alcohol - Organic sulfuric acid or derivatives - Secondary alcohol - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alcohol - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 351.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 351.15 Da
• Monoisotopic Mass: 351.15 Da
• Topological Polar Surface Area: 98.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 588.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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