Home Sulfos 1-Piperidineethanol, 4-hydroxy-α-(4-hydroxyphenyl)-β-methyl-4-phenyl-, (αS,βS)-, methanesulfonate, hydrate (1:1:3)

1-Piperidineethanol, 4-hydroxy-α-(4-hydroxyphenyl)-β-methyl-4-phenyl-, (αS,βS)-, methanesulfonate, hydrate (1:1:3)

CAS No.:
189894-57-3
Catalog Number:
AG002E3O
Molecular Formula:
C21H35NO9S
Molecular Weight:
477.5689
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Purity
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Product Description
Catalog Number:
AG002E3O
Chemical Name:
1-Piperidineethanol, 4-hydroxy-α-(4-hydroxyphenyl)-β-methyl-4-phenyl-, (αS,βS)-, methanesulfonate, hydrate (1:1:3)
CAS Number:
189894-57-3
Molecular Formula:
C21H35NO9S
Molecular Weight:
477.5689
MDL Number:
MFCD22989157
IUPAC Name:
1-[(1S,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol;methanesulfonic acid;trihydrate
InChI:
InChI=1S/C20H25NO3.CH4O3S.3H2O/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17;1-5(2,3)4;;;/h2-10,15,19,22-24H,11-14H2,1H3;1H3,(H,2,3,4);3*1H2/t15-,19+;;;;/m0..../s1
InChI Key:
LUILKELNVBKKTG-ZOZJKLBQSA-N
SMILES:
CS(=O)(=O)O.Oc1ccc(cc1)[C@@H]([C@@H](N1CCC(CC1)(O)c1ccccc1)C)O.O.O.O
UNII:
BD2A56I30W
Properties
Complexity:
473  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
477.203g/mol
Formal Charge:
0
Heavy Atom Count:
32  
Hydrogen Bond Acceptor Count:
10  
Hydrogen Bond Donor Count:
7  
Isotope Atom Count:
0
Molecular Weight:
477.569g/mol
Monoisotopic Mass:
477.203g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
Literature
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Properties