HIT218671984 - 6-(2-carboxy-4-{[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamoyl}phenyl)-1,2,2,10,10,11-hexamethyl-4-(sulfomethyl)-8-(sulfonatomethyl)-13-oxa-1,11-diazapentacen-1-ium, JUN00887

sdf文件结构编辑类似物检索

HIT ID: HIT218671984

Cas No:

分子式: C44H46N4O12S2

分子量: 886.99

常用名: 6-(2-carboxy-4-{[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamoyl}phenyl)-1,2,2,10,10,11-hexamethyl-4-(sulfomethyl)-8-(sulfonatomethyl)-13-oxa-1,11-diazapentacen-1-ium, JUN00887

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: 6-(2-carboxy-4-{[5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentyl]carbamoyl}phenyl)-1,2,2,10,10,11-hexamethyl-8-(sulfomethyl)-4-(sulfonatomethyl)-2,10-dihydro-1H-13-oxa-1,11-diazapentacen-11-ium

SMILES: CN1c2cc3Oc4cc5=[N+](C)C(C)(C)C=C(CS(O)(=O)=O)c5cc4=C(c3cc2C(CS([O-])(=O)=O)=CC1(C)C)c1ccc(cc1C(O)=O)C(=O)NCCCCCN1C(=O)C=CC1=O

InChI key: JRPOWWMISXSZMJ-UHFFFAOYSA-N