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91794-12-6 | 9,9'-dimethoxy-7'-methyl-5'h,8h-5,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-5',6',8(7'h)-trione
CAS No: 91794-12-6 Catalog No: AG006AY9 MDL No:
Product Description
Catalog Number:
AG006AY9
Chemical Name:
9,9'-dimethoxy-7'-methyl-5'h,8h-5,8'-bi[1,3]benzodioxolo[6,5,4-de]benzo[g]quinoline-5',6',8(7'h)-trione
CAS Number:
91794-12-6
Molecular Formula:
C37H22N2O9
Molecular Weight:
638.5786
IUPAC Name:
15-methoxy-13-(15-methoxy-13-oxo-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,9,11,14(19),15,17-octaen-9-yl)-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,12,14(19),15,17-heptaene-9,10-dione
InChI:
InChI=1S/C37H22N2O9/c1-39-32-27-18(33(40)37(39)42)11-23-36(48-14-46-23)30(27)15-6-4-8-20(43-2)24(15)28(32)19-12-38-31-26-17(19)10-22-35(47-13-45-22)29(26)16-7-5-9-21(44-3)25(16)34(31)41/h4-12H,13-14H2,1-3H3
InChI Key:
FUSJYHXBRBPYDM-UHFFFAOYSA-N
SMILES:
COc1cccc2c1C(=O)c1ncc(c3c1c2c1OCOc1c3)c1c2c(OC)cccc2c2c3c1n(C)c(=O)c(=O)c3cc1c2OCO1
Properties
Complexity:
1350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
638.133g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
638.588g/mol
Monoisotopic Mass:
638.133g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
123A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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