HIT ID: HIT218697390

Cas No: 951290-31-6

分子式: C34H38N4O6

分子量: 598.7

常用名: (19S)-19-ethyl-19-hydroxy-14,18-dioxo-8-(prop-2-en-1-yl)-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-7-yl [1,4'-bipiperidine]-1'-carboxylate, Simmitecan free base

氢键受体数 (HBA):

氢键供体数 (HBD):

LogP:

IUPAC: (19S)-19-ethyl-19-hydroxy-14,18-dioxo-8-(prop-2-en-1-yl)-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-7-yl [1,4'-bipiperidine]-1'-carboxylate

SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccc(OC(=O)N5CCC(CC5)N5CCCCC5)c(CC=C)c4cc3Cn1c2=O

InChI key: XPVBLGRILRVSLF-UMSFTDKQSA-N