Name: Zopocianine
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT218887143
Cas No:2206660-94-6
常用名:Zopocianine
别名:OTL78, OTL-0078
IUPAC:2-[2-(2-{4-[(2S)-2-carboxy-2-[(2S)-2-[3-(2-{2-[(4S)-4-carboxy-4-({[(1S)-1,3-dicarboxypropyl]carbamoyl}amino)butanamido]ethoxy}ethoxy)propanamido]-3-phenylpropanamido]ethyl]phenoxy}-3-{2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-5-sulfo-1-(4-sulfonatobutyl)-3H-indol-1-ium
IUPAC:2-[2-(2-{4-[(2S)-2-carboxy-2-[(2S)-2-[3-(2-{2-[(4S)-4-carboxy-4-({[(1S)-1,3-dicarboxypropyl]carbamoyl}amino)butanamido]ethoxy}ethoxy)propanamido]-3-phenylpropanamido]ethyl]phenoxy}-3-{2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2,3-dihydro-1H-indol-2-ylidene]ethylidene}cyclohex-1-en-1-yl)ethenyl]-3,3-dimethyl-5-sulfo-1-(4-sulfonatobutyl)-3H-indol-1-ium
InChI key:KPIFKEKRKCVGMU-HQOHQVRUSA-N

分子式:C74H93N7O27S4
分子量:1640.82
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES: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: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

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