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119958-58-6 | 6H,10H-Pyrido[3,2-a:5,6,1-d'e']diphenazine-11,17-dicarboxylic acid, 4-[1-[(2-hydroxy-6-methylbenzoyl)oxy]ethyl]-6-methyl- (9CI)
CAS No: 119958-58-6 Catalog No: AG000PW1 MDL No:
Product Description
Catalog Number:
AG000PW1
Chemical Name:
6H,10H-Pyrido[3,2-a:5,6,1-d'e']diphenazine-11,17-dicarboxylic acid, 4-[1-[(2-hydroxy-6-methylbenzoyl)oxy]ethyl]-6-methyl- (9CI)
CAS Number:
119958-58-6
Molecular Formula:
C38H28N4O7
Molecular Weight:
652.6515
IUPAC Name:
11-[1-(2-hydroxy-6-methylbenzoyl)oxyethyl]-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
InChI:
InChI=1S/C38H28N4O7/c1-17-8-4-15-28(43)29(17)38(48)49-19(3)21-10-6-12-24-31(21)41-34-30-18(2)20-9-5-13-25-35(20)42(27(30)16-23(37(46)47)33(34)39-24)26-14-7-11-22(36(44)45)32(26)40-25/h4-16,18-19,40,43H,1-3H3,(H,44,45)(H,46,47)
InChI Key:
UFEIYIBAKOKKBK-UHFFFAOYSA-N
SMILES:
O=C(c1c(C)cccc1O)OC(c1cccc2c1nc1c(n2)c(cc2c1C(C)c1cccc3c1n2c1cccc(c1[nH]3)C(=O)O)C(=O)O)C
Properties
Complexity:
1280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
652.196g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
652.663g/mol
Monoisotopic Mass:
652.196g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
7
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