![Dimethyl (8Z)-3,3'-[7"-(dimethylcarbamoylmethyl)-8"-[4"'-(tetrahydropyran-2-yl)oxybutylid-1'''-ene)-2",7",12",18"-tetramethyl-7",8"-dihydro-21H.23H-porphyrin-13",17"-diyl]-dipropionate](/api/spectrum/B7hgfuEOotg/structure.png?h=300&w=458 "Dimethyl (8Z)-3,3'-[7\"-(dimethylcarbamoylmethyl)-8\"-[4\"'-(tetrahydropyran-2-yl)oxybutylid-1'''-ene)-2\",7\",12\",18\"-tetramethyl-7\",8\"-dihydro-21H.23H-porphyrin-13\",17\"-diyl]-dipropionate")
| SpectraBase Compound ID | ILjfHpUO2RR |
|---|---|
| InChI | InChI=1S/C45H57N5O7/c1-27-21-30-22-40-45(4,26-41(51)50(5)6)33(13-9-11-19-56-44-14-10-12-20-57-44)39(49-40)24-36-29(3)32(16-18-43(53)55-8)38(48-36)25-37-31(15-17-42(52)54-7)28(2)35(47-37)23-34(27)46-30/h9,13,21-25,33,44,46,48H,10-12,14-20,26H2,1-8H3/b13-9-,30-22-,34-23-,35-23-,36-24-,37-25-,38-25-,39-24-,40-22- |
| InChIKey | ZMHURXHVTAPAPX-FIAZZVFJSA-N |
| Mol Weight | 780.0 g/mol |
| Molecular Formula | C45H57N5O7 |
| Exact Mass | 779.425799 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | B7hgfuEOotg |
|---|---|
| Name | Dimethyl (8Z)-3,3'-[7''-(dimethylcarbamoylmethyl)-8''-[4'''-(tetrahydropyran-2-yl)oxybutylid-1'''-ene)-2'',7'',12'',18''-tetramethyl-7'',8''-dihydro-21H.23H-porphyrin-13'',17''-diyl]-dipropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 779.425799188 u |
| Formula | C45H57N5O7 |
| InChI | InChI=1S/C45H57N5O7/c1-27-21-30-22-40-45(4,26-41(51)50(5)6)33(13-9-11-19-56-44-14-10-12-20-57-44)39(49-40)24-36-29(3)32(16-18-43(53)55-8)38(48-36)25-37-31(15-17-42(52)54-7)28(2)35(47-37)23-34(27)46-30/h9,13,21-25,33,44,46,48H,10-12,14-20,26H2,1-8H3/b13-9-,30-22-,34-23-,35-23-,36-24-,37-25-,38-25-,39-24-,40-22- |
| InChIKey | ZMHURXHVTAPAPX-FIAZZVFJSA-N |
| Molecular Weight | 779.979 g/mol |
| SMILES | C1=2N=C(C=C3NC(=CC4=NC(=CC=5NC(C2)=C(C5C)CCC(=O)OC)C(C4(CC(N(C)C)=O)C)\C=C/CCOC2OCCCC2)C=C3C)C(=C1CCC(=O)OC)C |