PRD_002419

Summary

Program	Version	Name
OpenEye OEToolkits	3.1.0.0	(3~{S},6~{S},9~{S},12~{S},15~{S},18~{S},21~{S})-15-[(~{R})-methoxy(phenyl)methyl]-1,10,18-trimethyl-21-[(2~{R})-2-methyl-3-oxidanyl-propyl]-6-[(2~{R})-4-methylpent-3-en-2-yl]-9-(2-methylpropyl)-3-[(~{R})-oxidanyl-[1-[2-[(2~{S})-oxiran-2-yl]propan-2-yl]indol-3-yl]methyl]-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C56H82N8O11/c1-30(2)24-34(8)44-52(70)60-45(47(66)38-27-64(56(10,11)42-29-75-42)39-23-19-18-22-37(38)39)55(73)63(13)41(26-33(7)28-65)50(68)57-35(9)49(67)61-46(48(74-14)36-20-16-15-17-21-36)53(71)58-43(32(5)6)54(72)62(12)40(25-31(3)4)51(69)59-44/h15-24,27,31-35,40-48,65-66H,25-26,28-29H2,1-14H3,(H,57,68)(H,58,71)(H,59,69)(H,60,70)(H,61,67)/t33-,34-,35+,40+,41+,42-,43+,44+,45+,46+,47-,48-/m1/s1
InChIKey	InChI	1.06	WCNJVJCYRBJSLC-RJAUBPBCSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@H]([C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)CO)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C)[C@H](C)C=C(C)C)[C@H](O)c2cn(c3ccccc23)C(C)(C)[C@H]4CO4)c5ccccc5
SMILES	CACTVS	3.385	CO[CH]([CH]1NC(=O)[CH](C)NC(=O)[CH](C[CH](C)CO)N(C)C(=O)[CH](NC(=O)[CH](NC(=O)[CH](CC(C)C)N(C)C(=O)[CH](NC1=O)C(C)C)[CH](C)C=C(C)C)[CH](O)c2cn(c3ccccc23)C(C)(C)[CH]4CO4)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C[C@@H](C)CO)C)[C@@H](c2cn(c3c2cccc3)C(C)(C)[C@H]4CO4)O)[C@H](C)C=C(C)C)CC(C)C)C)C(C)C)[C@@H](c5ccccc5)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N1)CC(C)CO)C)C(c2cn(c3c2cccc3)C(C)(C)C4CO4)O)C(C)C=C(C)C)CC(C)C)C)C(C)C)C(c5ccccc5)OC