Zopocianine sodium
HIT219250682
sdf文件结构编辑类似物检索
HIT ID: HIT219250682
Cas No: 2206660-95-7
分子式: C74H86N7Na7O27S4
分子量: 1794.69
常用名: Zopocianine sodium
氢键受体数 (HBA):
氢键供体数 (HBD):
LogP:
IUPAC: heptasodium 2-[2-(2-{4-[(2S)-2-carboxylato-2-[(2S)-2-[3-(2-{2-[(4S)-4-carboxylato-4-({[(1S)-1,3-dicarboxylatopropyl]carbamoyl}amino)butanamido]ethoxy}ethoxy)propanamido]-3-phenylpropanamido]ethyl]phenoxy}-3-{2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-5-sulfonate
IUPAC: heptasodium 2-[2-(2-{4-[(2S)-2-carboxylato-2-[(2S)-2-[3-(2-{2-[(4S)-4-carboxylato-4-({[(1S)-1,3-dicarboxylatopropyl]carbamoyl}amino)butanamido]ethoxy}ethoxy)propanamido]-3-phenylpropanamido]ethyl]phenoxy}-3-{2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-1-(4-sulfonatobutyl)-3H-indol-1-ium-5-sulfonate
SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS([O-])(=O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2Oc2ccc(C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CCOCCOCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)N(CCCCS([O-])(=O)=O)c2ccc(cc12)S([O-])(=O)=O
SMILES: [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS([O-])(=O)=O)c4ccc(cc4C3(C)C)S([O-])(=O)=O)=C2Oc2ccc(C[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)CCOCCOCCNC(=O)CC[C@H](NC(=O)N[C@@H](CCC([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O)cc2)N(CCCCS([O-])(=O)=O)c2ccc(cc12)S([O-])(=O)=O
InChI key: ZVQNOBGMXDIMLW-HHKHVMTFSA-G
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