Chlorin e6 trimethyl ester - CAS 35038-32-5
Catalog: |
BB054078 |
Product Name: |
Chlorin e6 trimethyl ester |
CAS: |
35038-32-5 |
Synonyms: |
Methyl (2S-trans)-13-ethyl-2,3-dihydro-18-(methoxycarbonyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-8-vinyl-21H,23H-porphine-2-propionate |
IUPAC Name: | methyl (17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate |
Molecular Weight: | 638.75 |
Molecular Formula: | C37H42N4O6 |
Canonical SMILES: | CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(C(C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)OC)CC(=O)OC)CCC(=O)OC)C)C)C=C)C |
InChI: | InChI=1S/C37H42N4O6/c1-10-22-18(3)26-15-28-20(5)24(12-13-32(42)45-7)35(40-28)25(14-33(43)46-8)36-34(37(44)47-9)21(6)29(41-36)17-31-23(11-2)19(4)27(39-31)16-30(22)38-26/h10,15-17,20,24,38-39H,1,11-14H2,2-9H3/t20-,24-/m0/s1 |
InChI Key: | SLLLYKPHDYTLSL-RDPSFJRHSA-N |
Complexity: | 1140 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 2 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 638.31043507 |
Formal Charge: | 0 |
Heavy Atom Count: | 47 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 638.31043507 |
Rotatable Bond Count: | 11 |
Topological Polar Surface Area: | 136 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 5.6 |
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