Chem
J-GLOBAL ID：200907003846041256   Nikkaji number：J2.117.874H

3,8-Bis(1-hydroxyethyl)-2,7,12,18-tetramethyl-21H,23H-porphyrin-13,17-dipropanoic acid 13-[1-[13,17-bis(2-carboxyethyl)-7-(1-hydroxyethyl)-3,8,12,18-tetramethyl-21H,23H-porphyrin-2-yl]ethyl] ester

3,8-ビス(1-ヒドロキシエチル)-2,7,12,18-テトラメチル-21H,23H-ポルフィリン-13,17-ジプロパン酸13-[1-[13,17-ビス(2-カルボキシエチル)-7-(1-ヒドロキシエチル)-3,8,12,18-テトラメチル-21H,23H-ポルフィリン-2-イル]エチル]
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C68H74N8O11
Molecular formula furigana： C68-H74-N8-O11
Molecular weight： 1179.385
InChI： InChI=1S/C68H74N8O11/c1-29-41(13-17-61(80)81)53-27-55-43(15-19-63(84)85)31(3)48(72-55)24-60-68(36(8)52(76-60)26-59-66(38(10)78)34(6)50(74-59)22-45(29)69-53)40(12)87-64(86)20-16-44-32(4)47-23-57-67(39(11)79)35(7)51(75-57)25-58-65(37(9)77)33(5)49(73-58)21-46-30(2)42(14-18-62(82)83)54(70-46)28-56(44)71-47/h21-28,37-40,69,71,73,76-79H,13-20H2,1-12H3,(H,80,81)(H,82,83)(H,84,85)/b45-22-,46-21-,47-23-,48-24-,49-21-,50-22-,51-25-,52-26-,53-27-,54-28-,55-27-,56-28-,57-23-,58-25-,59-26-,60-24-
InChI key： XHYOIMCCPFGCNQ-MLEAFRAPSA-N
SMILES： CC(O)C1=C(C)C2=N/C/1=C\c1[nH]c(/C=C/3\N=C(/C=c/4\[nH]/c(=C\2)/c(c4C)C(C)O)C(=C3CCC(=O)O)C)c(c1C)CCC(=O)OC(C)c1c(C)c2/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\c1[nH]2)/C(=C5CCC(=O)O)C)/c(CCC(=O)O)c4C)C(=C3C(C)O)C
Systematic name  (3)：
  • 3,8-ビス(1-ヒドロキシエチル)-2,7,12,18-テトラメチル-21H,23H-ポルフィリン-13,17-ジプロパン酸13-[1-[13,17-ビス(2-カルボキシエチル)-7-(1-ヒドロキシエチル)-3,8,12,18-テトラメチル-21H,23H-ポルフィリン-2-イル]エチル]
  • 3-[20-(3-{1-[15,19-ビス(2-カルボキシエチル)-9-(1-ヒドロキシエチル)-5,10,14,20-テトラメチル-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1,3,5,7,9,11(23),12,14,16,18(21),19-ウンデカエン-4-イル]エトキシ}-3-オキソプロピル)-10,15-ビス(1-ヒドロキシエチル)-5,9,14,19-テトラメチル-21,22,23,24-テトラアザペンタシクロ[16.2.1.13,6.18,11.113,16]テトラコサ-1(20),2,4,6(24),7,9,11,13(22),14,16,18-ウンデカエン-4-イル]プロパン酸
  • 3-[20-(3-{1-[15,19-bis(2-carboxyethyl)-9-(1-hydroxyethyl)-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11(23),12,14,16,18(21),19-undecaen-4-yl]ethoxy}-3-oxopropyl)-10,15-bis(1-hydroxyethyl)-5,9,14,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),2,4,6(24),7,9,11,13(22),14,16,18-undecaen-4-yl]propanoic acid
Other name (1)：
  • 3,8-Bis(1-hydroxyethyl)-2,7,12,18-tetramethyl-21H,23H-porphyrin-13,17-dipropanoic acid 13-[1-[13,17-bis(2-carboxyethyl)-7-(1-hydroxyethyl)-3,8,12,18-tetramethyl-21H,23H-porphyrin-2-yl]ethyl] ester
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