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Home > Other Heterocycles > 90965-62-1
90965-62-1 | 3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-9-[6-(oxiran-2-yl)-6-oxo-hexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CAS No: 90965-62-1 Catalog No: AG006SI7 MDL No:
Product Description
Catalog Number:
AG006SI7
Chemical Name:
3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-9-[6-(oxiran-2-yl)-6-oxo-hexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CAS Number:
90965-62-1
Molecular Formula:
C31H44N4O7
Molecular Weight:
584.7037
IUPAC Name:
3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-9-[6-(oxiran-2-yl)-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
InChI:
InChI=1S/C31H44N4O7/c1-4-19(2)27-31(40)35-16-8-10-24(35)30(39)32-22(9-6-5-7-11-25(36)26-18-42-26)28(37)33-23(29(38)34-27)17-20-12-14-21(41-3)15-13-20/h12-15,19,22-24,26-27H,4-11,16-18H2,1-3H3,(H,32,39)(H,33,37)(H,34,38)
InChI Key:
HHNFORCFJOVQNF-UHFFFAOYSA-N
SMILES:
CCC(C1NC(=O)C(Cc2ccc(cc2)OC)NC(=O)C(NC(=O)C2N(C1=O)CCC2)CCCCCC(=O)C1OC1)C
Properties
Complexity:
982
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
584.321g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
584.714g/mol
Monoisotopic Mass:
584.321g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
146A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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