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151337-74-5 | 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis[1-(2-hydroxyethoxy)ethyl]-3,8,13,17-tetramethyl-, dimethyl ester (9CI)
CAS No: 151337-74-5 Catalog No: AG001N9W MDL No:
Product Description
Catalog Number:
AG001N9W
Chemical Name:
21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis[1-(2-hydroxyethoxy)ethyl]-3,8,13,17-tetramethyl-, dimethyl ester (9CI)
CAS Number:
151337-74-5
Molecular Formula:
C40H50N4O8
Molecular Weight:
714.8470
IUPAC Name:
methyl 3-[8,13-bis[1-(2-hydroxyethoxy)ethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
InChI:
InChI=1S/C40H50N4O8/c1-21-27(9-11-37(47)49-7)33-20-34-28(10-12-38(48)50-8)22(2)30(42-34)18-35-40(26(6)52-16-14-46)24(4)32(44-35)19-36-39(25(5)51-15-13-45)23(3)31(43-36)17-29(21)41-33/h17-20,25-26,43-46H,9-16H2,1-8H3
InChI Key:
CCRJYNJIQSZPJE-UHFFFAOYSA-N
SMILES:
OCCOC(C1=C(C)C2=NC1=Cc1[nH]c(c(c1C)CCC(=O)OC)C=C1N=C(C=c3[nH]c(=C2)c(C(OCCO)C)c3C)C(=C1CCC(=O)OC)C)C
Properties
Complexity:
1150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
714.363g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
714.86g/mol
Monoisotopic Mass:
714.363g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
169A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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