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15,16-Dehydro Estradiol 3-Benzyl Ether , CAS No.690996-26-0
Basic Description
Synonyms
(13S,17S)-3-(benzyloxy)-13-methyl-7,8,9,11,12,13,14,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol | (8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14, 17-octahydrocyclopenta[a]phenanthren-17-ol | 15,16-Dehydro Estradiol 3-Benzyl Ether | (8R,
Specifications & Purity
≥98%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
15,16-Dehydro Estradiol 3-Benzyl Ether is a protected Estradiol.
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
Estrane steroids
Alternative Parents
17-hydroxysteroids Phenanthrenes and derivatives Tetralins Phenol ethers Alkyl aryl ethers Benzene and substituted derivatives Secondary alcohols Hydrocarbon derivatives
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Estrane-skeleton - Hydroxysteroid - 17-hydroxysteroid - Phenanthrene - Tetralin - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Secondary alcohol - Ether - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxygen compound - 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.
Names and Identifiers
IUPAC Name
(8R,9S,13S,14S,17S)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,17-octahydrocyclopenta[a]phenanthren-17-ol
INCHI
InChI=1S/C25H28O2/c1-25-14-13-21-20-10-8-19(27-16-17-5-3-2-4-6-17)15-18(20)7-9-22(21)23(25)11-12-24(25)26/h2-6,8,10-12,15,21-24,26H,7,9,13-14,16H2,1H3/t21-,22-,23+,24+,25+/m1/s1
InChIKey
YWHIUZLVKVDQAM-VAFBSOEGSA-N
Smiles
CC12CCC3C(C1C=CC2O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
Isomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C=C[C@@H]2O)CCC4=C3C=CC(=C4)OCC5=CC=CC=C5
PubChem CID
71315303
Molecular Weight
360.49
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
360.500 g/mol
XLogP3
5.400
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
3
Exact Mass
360.209 Da
Monoisotopic Mass
360.209 Da
Topological Polar Surface Area
29.500 Ų
Heavy Atom Count
27
Formal Charge
0
Complexity
551.000
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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E2527396