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4-Hydroxy-17β-estradiol - ≥98%, high purity , CAS No.5976-61-4
Basic Description
Specifications & Purity
≥98%
Storage Temp
Store at -20°C,Argon charged
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Subclass
Estrane steroids
Intermediate Tree Nodes
Not available
Direct Parent
Estrogens and derivatives
Alternative Parents
3-hydroxysteroids 17-hydroxysteroids Phenanthrenes and derivatives Tetralins 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Secondary alcohols Cyclic alcohols and derivatives Polyols Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Estrogen-skeleton - 3-hydroxysteroid - 4-hydroxysteroid - 17-hydroxysteroid - Hydroxysteroid - Phenanthrene - Tetralin - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Benzenoid - Cyclic alcohol - Secondary alcohol - Polyol - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Alcohol - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.
External Descriptors
C18 steroids (estrogens) 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.
Names and Identifiers
IUPAC Name
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,4,17-triol
INCHI
InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
InChIKey
QOZFCKXEVSGWGS-ZHIYBZGJSA-N
Smiles
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4O)O
Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4O)O
PubChem CID
5282360
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
288.400 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
288.173 Da
Monoisotopic Mass
288.173 Da
Topological Polar Surface Area
60.700 Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
411.000
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
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