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1263-63-4 | 21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, 2,18-dimethyl ester
CAS No: 1263-63-4 Catalog No: AG000SIK MDL No:
Product Description
Catalog Number:
AG000SIK
Chemical Name:
21H,23H-Porphine-2,18-dipropanoic acid, 7,12-diethyl-3,8,13,17-tetramethyl-, 2,18-dimethyl ester
CAS Number:
1263-63-4
Molecular Formula:
C36H42N4O4
Molecular Weight:
594.7431
IUPAC Name:
methyl 3-[8,13-diethyl-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
InChI:
InChI=1S/C36H42N4O4/c1-9-23-19(3)27-15-28-21(5)25(11-13-35(41)43-7)33(39-28)18-34-26(12-14-36(42)44-8)22(6)30(40-34)17-32-24(10-2)20(4)29(38-32)16-31(23)37-27/h15-18,37-38H,9-14H2,1-8H3
InChI Key:
CQKDGYMHYLBWTQ-UHFFFAOYSA-N
SMILES:
COC(=O)CCC1=C(C)C2=NC1=Cc1[nH]c(c(c1CCC(=O)OC)C)/C=c/1\[nH]c(=CC3=NC(=C2)C(=C3CC)C)c(c1CC)C
EC Number:
215-030-1
NSC Number:
16668
Properties
Complexity:
980
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
594.321g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
594.756g/mol
Monoisotopic Mass:
594.321g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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