Name: Pegamotecan
Rating: 5 (10 reviews)

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sdf 文件

结构编辑

类似物检索

HIT ID:HIT212710347
Cas No:581079-18-7
常用名:Pegamotecan
别名:Prothecan, PEG-camptothecin, PEG-beta-CPT
别名:Prothecan, PEG-camptothecin, PEG-beta-CPT
IUPAC:(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl (2S)-2-{2-[2-({[(2S)-1-{[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy}-1-oxopropan-2-yl]carbamoyl}methoxy)ethoxy]acetamido}propanoate
IUPAC:(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl (2S)-2-{2-[2-({[(2S)-1-{[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl]oxy}-1-oxopropan-2-yl]carbamoyl}methoxy)ethoxy]acetamido}propanoate
InChI key:DZNNFZGDBUXWMV-ZUWDIFAMSA-N

分子式:C52H48N6O14
分子量:980.984
氢键供体数 (HBD):2
氢键受体数 (HBA):12
LogP:1.7299312
SMILES:CC[C@@]1(OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2-c4nc5ccccc5cc4Cn2c3=O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
SMILES:CC[C@@]1(OC(=O)[C@H](C)NC(=O)COCCOCC(=O)N[C@@H](C)C(=O)O[C@]2(CC)C(=O)OCc3c2cc2-c4nc5ccccc5cc4Cn2c3=O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O

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