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15087-02-2 | β-D-Glucopyranosiduronic acid, (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl, sodium salt (1:1)
CAS No: 15087-02-2 Catalog No: AG001MWG MDL No:MFCD00056557
Product Description
Catalog Number:
AG001MWG
Chemical Name:
β-D-Glucopyranosiduronic acid, (17β)-3-hydroxyestra-1,3,5(10)-trien-17-yl, sodium salt (1:1)
CAS Number:
15087-02-2
Molecular Formula:
C24H31NaO8
Molecular Weight:
470.4879
MDL Number:
MFCD00056557
IUPAC Name:
sodium;3,4,5-trihydroxy-6-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]oxane-2-carboxylic acid
InChI:
InChI=1S/C24H32O8.Na/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30;/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30);
InChI Key:
YVEYPUJVNXGVJO-UHFFFAOYSA-N
SMILES:
[O-]C(=O)[C@H]1O[C@@H](O[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(c3)O)[C@@H]([C@H]([C@@H]1O)O)O.[Na+]
Properties
Complexity:
716
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
471.199g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
471.502g/mol
Monoisotopic Mass:
471.199g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
10
Undefined Bond Stereocenter Count:
0
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