Chem
J-GLOBAL ID：200907068106406085   Nikkaji number：J2.117.873J

2-[1-[1-[13,17-Bis(2-carboxyethyl)-3-ethyl-2,7,12,18-tetramethyl-21H,23H-porphyrin-8-yl]ethoxy]ethyl]-7,8-(3,4-dicarboxy-2-butene-1,4-diylidene)-3,12,18-trimethyl-21H,23H-porphyrin-13,17-dipropanoic acid

2-[1-[1-[13,17-ビス(2-カルボキシエチル)-3-エチル-2,7,12,18-テトラメチル-21H,23H-ポルフィリン-8-イル]エトキシ]エチル]-7,8-(3,4-ジカルボキシ-2-ブテン-1,4-ジイリデン)-3,12,18-トリメチル-21H,23H-ポルフィリン-13,17-ジプロパン酸
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： C71H70N8O13
Molecular formula furigana： C71-H70-N8-O13
Molecular weight： 1243.384
InChI： InChI=1S/C71H70N8O13/c1-11-39-30(2)46-22-47-31(3)40(14-18-62(80)81)54(73-47)28-55-41(15-19-63(82)83)32(4)48(74-55)25-59-66(35(7)51(77-59)23-53(39)72-46)37(9)92-38(10)67-36(8)52-24-58-44-12-13-45(70(88)89)69(71(90)91)68(44)61(79-58)27-50-34(6)43(17-21-65(86)87)57(76-50)29-56-42(16-20-64(84)85)33(5)49(75-56)26-60(67)78-52/h12-13,22-29,37-38,72,74,76,78H,11,14-21H2,1-10H3,(H,80,81)(H,82,83)(H,84,85)(H,86,87)(H,88,89)(H,90,91)/b46-22-,47-22-,48-25-,49-26-,50-27-,51-23-,52-24-,53-23-,54-28-,55-28-,56-29-,57-29-,58-24-,59-25-,60-26-,61-27-
InChI key： PWRDQTBSPDIIQZ-OAINNJIZSA-N
SMILES： CCc1c(C)c2/C=C/3\N=C(/C=c/4\[nH]/c(=C\C5=N/C(=C\c1[nH]2)/C(=C5C(C)OC(C)c1c(C)c2/C=C/5\N=C(/C=c/6\[nH]/c(=C\C7=N/C(=C\c1[nH]2)/C(=C7CCC(=O)O)C)/c(CCC(=O)O)c6C)c1c(C(=O)O)c(ccc51)C(=O)O)C)/c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O
Systematic name  (3)：
  • 2-[1-[1-[13,17-ビス(2-カルボキシエチル)-3-エチル-2,7,12,18-テトラメチル-21H,23H-ポルフィリン-8-イル]エトキシ]エチル]-7,8-(3,4-ジカルボキシ-2-ブテン-1,4-ジイリデン)-3,12,18-トリメチル-21H,23H-ポルフィリン-13,17-ジプロパン酸
  • 5-(1-{1-[15,19-ビス(2-カルボキシエチル)-9-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(24),4,6,8,10,12,14,16(22),17,19-ウンデカエン-4-イル]エトキシ}エチル)-10,14-ビス(2-カルボキシエチル)-4,9,15-トリメチル-25,26,27,28-テトラアザヘキサシクロ[16.6.1.13,6.18,11.113,16.019,24]オクタコサ-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-トリデカエン-20,21-ジカルボン酸
  • 5-(1-{1-[15,19-bis(2-carboxyethyl)-9-ethyl-5,10,14,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]ethoxy}ethyl)-10,14-bis(2-carboxyethyl)-4,9,15-trimethyl-25,26,27,28-tetraazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene-20,21-dicarboxylic acid
Other name (1)：
  • 2-[1-[1-[13,17-Bis(2-carboxyethyl)-3-ethyl-2,7,12,18-tetramethyl-21H,23H-porphyrin-8-yl]ethoxy]ethyl]-7,8-(3,4-dicarboxy-2-butene-1,4-diylidene)-3,12,18-trimethyl-21H,23H-porphyrin-13,17-dipropanoic acid
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