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156198-96-8

156198-96-8 | 21H,23H-5-Azaporphine-13,17-dipropanoic acid, 3-ethenyl-7,8-dihydro-7-hydroxy-2,7,12,18-tetramethyl-8-(oxoethylidene)-, 13,17-dimethyl ester, (7R,8E)-

CAS No: 156198-96-8 Catalog No: AG001OK7 MDL No:

Product Description

Catalog Number:
AG001OK7
Chemical Name:
21H,23H-5-Azaporphine-13,17-dipropanoic acid, 3-ethenyl-7,8-dihydro-7-hydroxy-2,7,12,18-tetramethyl-8-(oxoethylidene)-, 13,17-dimethyl ester, (7R,8E)-
CAS Number:
156198-96-8
Molecular Formula:
C35H37N5O6
Molecular Weight:
623.6982
IUPAC Name:
3-[18-(2-carboxyethyl)-12-ethenyl-7-(2-hydroxyethenyl)-3,8,13,17-tetramethyl-8,22-dihydroporphyrin-2-yl]propanoic acid
InChI:
InChI=1S/C34H34N4O5/c1-6-21-17(2)25-13-26-18(3)22(7-9-33(40)41)31(36-26)16-32-23(8-10-34(42)43)19(4)28(38-32)15-30-24(11-12-39)20(5)27(37-30)14-29(21)35-25/h6,11-16,20,37,39H,1,7-10H2,2-5H3,(H,40,41)(H,42,43)
InChI Key:
WLRGBDINXVZLJJ-UHFFFAOYSA-N
SMILES:
O=C/C=C/1\C2=NC(=Nc3[nH]c(c(c3C=C)C)C=C3N=C(C=c4[nH]c(=C2)c(C)c4CCC(=O)OC)C(=C3C)CCC(=O)OC)[C@]1(C)O

Properties

Complexity:
1740  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
578.253g/mol
Formal Charge:
0
Heavy Atom Count:
43  
Hydrogen Bond Acceptor Count:
9  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
578.669g/mol
Monoisotopic Mass:
578.253g/mol
Rotatable Bond Count:
8  
Topological Polar Surface Area:
144A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
1  
XLogP3:
1.7  

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