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23210-58-4 | 1-Piperidineethanol, α-(4-hydroxyphenyl)-β-methyl-4-(phenylmethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
CAS No: 23210-58-4 Catalog No: AG002MJC MDL No:MFCD28400106
Product Description
Catalog Number:
AG002MJC
Chemical Name:
1-Piperidineethanol, α-(4-hydroxyphenyl)-β-methyl-4-(phenylmethyl)-, (2R,3R)-2,3-dihydroxybutanedioate (2:1)
CAS Number:
23210-58-4
Molecular Formula:
C46H60N2O10
Molecular Weight:
800.9760
MDL Number:
MFCD28400106
IUPAC Name:
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol;(2R,3R)-2,3-dihydroxybutanedioic acid
InChI:
InChI=1S/2C21H27NO2.C4H6O6/c2*1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;5-1(3(7)8)2(6)4(9)10/h2*2-10,16,18,21,23-24H,11-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;;1-,2-/m..1/s1
InChI Key:
DMPRDSPPYMZQBT-CEAXSRTFSA-N
SMILES:
OC(=O)[C@@H]([C@H](C(=O)O)O)O.Oc1ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O.Oc1ccc(cc1)C(C(N1CCC(CC1)Cc1ccccc1)C)O
EC Number:
245-493-5
UNII:
89CTB4XUF7
Properties
Complexity:
487
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
800.425g/mol
Formal Charge:
0
Heavy Atom Count:
58
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
800.99g/mol
Monoisotopic Mass:
800.425g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
203A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
Literature
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