A1ISB

Summary

Name:	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl 4-{2-[4-({2-[2-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)ethoxy]ethoxy}methyl)-1H-1,2,3-triazol-1-yl]ethyl}benzoate
Formula:	C57 H65 Cl N8 O15
Formal charge:	0
Formula weight:	1137.624 Da
Component type:	non-polymer
Ambiguous Chemistry Warning:	The chemical description of this component is not well described in this definition. Descriptors and chemical names should be used with caution.

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C57H65ClN8O15/c1-32-9-7-12-44(76-6)57(74)29-43(79-55(73)61-57)33(2)50-56(3,81-50)45(28-47(68)64(4)41-26-35(25-32)27-42(75-5)49(41)58)80-54(72)36-15-13-34(14-16-36)19-21-65-30-37(62-63-65)31-78-24-23-77-22-20-59-39-11-8-10-38-48(39)53(71)66(52(38)70)40-17-18-46(67)60-51(40)69/h7-16,26-27,30,33,40,43-45,50,59,74H,17-25,28-29,31H2,1-6H3,(H,61,73)(H,60,67,69)/b12-7+,32-9+/t33-,40-,43+,44-,45+,50+,56+,57+/m1/s1
InChIKey	InChI	1.06	DQTRDKCUOMYFLR-CMCLVWGBSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]1\C=C\C=C(C)\Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)c3ccc(CCn4cc(COCCOCCNc5cccc6C(=O)N([C@@H]7CCC(=O)NC7=O)C(=O)c56)nn4)cc3)[C@]8(C)O[C@H]8[C@H](C)[C@@H]9C[C@@]1(O)NC(=O)O9
SMILES	CACTVS	3.385	CO[CH]1C=CC=C(C)Cc2cc(OC)c(Cl)c(c2)N(C)C(=O)C[CH](OC(=O)c3ccc(CCn4cc(COCCOCCNc5cccc6C(=O)N([CH]7CCC(=O)NC7=O)C(=O)c56)nn4)cc3)[C]8(C)O[CH]8[CH](C)[CH]9C[C]1(O)NC(=O)O9
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/Cc3cc(c(c(c3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)c5ccc(cc5)CCn6cc(nn6)COCCOCCNc7cccc8c7C(=O)N(C8=O)[C@@H]9CCC(=O)NC9=O)C)\C)OC)(NC(=O)O2)O
SMILES	OpenEye OEToolkits	2.0.7	CC1C2CC(C(C=CC=C(Cc3cc(c(c(c3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)c5ccc(cc5)CCn6cc(nn6)COCCOCCNc7cccc8c7C(=O)N(C8=O)C9CCC(=O)NC9=O)C)C)OC)(NC(=O)O2)O