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115491-58-2 | [9,9'-Bi-4,11-propano-4H-cyclopent[e]azecine]-5,5',10,10'(1H,1'H,6H,6'H)-tetrone, 2,2',3,3',7,7',8,8',9,9',11,11'-dodecahydro-7,7'-dimethyl- (9CI)
CAS No: 115491-58-2 Catalog No: AG000G2L MDL No:
Product Description
Catalog Number:
AG000G2L
Chemical Name:
[9,9'-Bi-4,11-propano-4H-cyclopent[e]azecine]-5,5',10,10'(1H,1'H,6H,6'H)-tetrone, 2,2',3,3',7,7',8,8',9,9',11,11'-dodecahydro-7,7'-dimethyl- (9CI)
CAS Number:
115491-58-2
Molecular Formula:
C32H44N2O4
Molecular Weight:
520.7028
IUPAC Name:
6-methyl-3-(6-methyl-2,8-dioxo-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-en-3-yl)-9-azatricyclo[7.4.3.04,13]hexadec-4(13)-ene-2,8-dione
InChI:
InChI=1S/C32H44N2O4/c1-19-15-25-21-7-3-11-33(27(35)17-19)13-5-9-23(21)31(37)29(25)30-26-16-20(2)18-28(36)34-12-4-8-22(26)24(32(30)38)10-6-14-34/h19-20,23-24,29-30H,3-18H2,1-2H3
InChI Key:
MJIROACEKGJSGD-UHFFFAOYSA-N
SMILES:
CC1CC(=O)N2CCCC3=C(C1)C(C1C4=C5C(C1=O)CCCN(C(=O)CC(C4)C)CCC5)C(=O)C3CCC2
Properties
Complexity:
1020
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
520.33g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
520.714g/mol
Monoisotopic Mass:
520.33g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
74.8A^2
Undefined Atom Stereocenter Count:
6
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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