Sacituzumab govitecan

Structural Information

Molecular Formula

C₇₆H₁₀₄N₁₂O₂₄S

SMILES

CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)OCC5=CC=C(C=C5)NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCN6C=C(N=N6)CNC(=O)C7CCC(CC7)CN8C(=O)CC(C8=O)SC[C@@H](C(=O)O)N)C2=NC9=C1C=C(C=C9)O

InChI

InChI=1S/C76H104N12O24S/c1-3-55-56-37-54(89)16-17-61(56)83-68-57(55)43-87-63(68)38-59-58(71(87)95)45-110-74(99)76(59,4-2)112-75(100)111-44-50-10-14-52(15-11-50)81-70(94)62(7-5-6-18-77)82-66(91)47-109-46-65(90)79-19-21-101-23-25-103-27-29-105-31-33-107-35-36-108-34-32-106-30-28-104-26-24-102-22-20-86-42-53(84-85-86)40-80-69(93)51-12-8-49(9-13-51)41-88-67(92)39-64(72(88)96)113-48-60(78)73(97)98/h10-11,14-17,37-38,42,49,51,60,62,64,89H,3-9,12-13,18-36,39-41,43-48,77-78H2,1-2H3,(H,79,90)(H,80,93)(H,81,94)(H,82,91)(H,97,98)/t49?,51?,60-,62-,64?,76-/m0/s1

InChIKey

ULRUOUDIQPERIJ-PQURJYPBSA-N

Compound name

(2R)-2-amino-3-[1-[[4-[[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[2-[[(2S)-6-amino-1-[4-[[(19S)-10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl]oxycarbonyloxymethyl]anilino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methylcarbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

Related CIDs

• CID 91668186