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Estradiol hemihydrate

CAS No.:
35380-71-3
Catalog Number:
AG00CA22
Molecular Formula:
Molecular Weight:
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Product Description
Catalog Number:
AG00CA22
Chemical Name:
Estradiol hemihydrate
CAS Number:
35380-71-3
MDL Number:
MFCD23102821
IUPAC Name:
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrate
InChI:
InChI=1S/2C18H24O2.H2O/c2*1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20;/h2*3,5,10,14-17,19-20H,2,4,6-9H2,1H3;1H2/t2*14-,15-,16+,17+,18+;/m11./s1
InChI Key:
ZVVGLAMWAQMPDR-WVEWYJOQSA-N
UNII:
CXY7B3Q98Z
Properties
Complexity:
382  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3  
Defined Atom Stereocenter Count:
10  
Defined Bond Stereocenter Count:
0
Exact Mass:
562.366g/mol
Formal Charge:
0
Heavy Atom Count:
41  
Hydrogen Bond Acceptor Count:
5  
Hydrogen Bond Donor Count:
5  
Isotope Atom Count:
0
Molecular Weight:
562.791g/mol
Monoisotopic Mass:
562.366g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
81.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Properties