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173153-99-6 | 4-Octene-1,8-dione, 2,7-bis(1-methylethyl)-1,8-bis[(4S)-2-oxo-4-(phenylmethyl)-3-oxazolidinyl]-, (2S,4E,7S)-
CAS No: 173153-99-6 Catalog No: AG001YNV MDL No:
Product Description
Catalog Number:
AG001YNV
Chemical Name:
4-Octene-1,8-dione, 2,7-bis(1-methylethyl)-1,8-bis[(4S)-2-oxo-4-(phenylmethyl)-3-oxazolidinyl]-, (2S,4E,7S)-
CAS Number:
173153-99-6
Molecular Formula:
C34H42N2O6
Molecular Weight:
574.7071
IUPAC Name:
(E,2S,7S)-1,8-bis[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,7-di(propan-2-yl)oct-4-ene-1,8-dione
InChI:
InChI=1S/C34H42N2O6/c1-23(2)29(31(37)35-27(21-41-33(35)39)19-25-13-7-5-8-14-25)17-11-12-18-30(24(3)4)32(38)36-28(22-42-34(36)40)20-26-15-9-6-10-16-26/h5-16,23-24,27-30H,17-22H2,1-4H3/b12-11+/t27-,28-,29-,30-/m0/s1
InChI Key:
NFQXETVHDDJGSI-HQSGZKGSSA-N
SMILES:
CC([C@@H](C(=O)N1[C@H](COC1=O)Cc1ccccc1)C/C=C/C[C@H](C(=O)N1[C@H](COC1=O)Cc1ccccc1)C(C)C)C
EC Number:
605-663-5
Properties
Complexity:
889
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
1
Exact Mass:
574.304g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
574.718g/mol
Monoisotopic Mass:
574.304g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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