(4S,5R,6R)-2-{[4-(2-{5-[({[({[({[({[({[3-(2-{2-[2-(2-{2-[2-(2-{5-[({[4-({[(4S,5R,6R)-2-CARBOXY-5-ACETAMIDO-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXAN-2-YL]OXY}METHYL)PHENYL]CARBAMOYL}METHYL)CARBAMOYL]PENTANAMIDO}ACETAMIDO)ACETAMIDO]ACETAMIDO}ACETAMIDO)ACETAMIDO]ACETAMIDO}ACETAMIDO)-2,2-BIS[(2-{2-[2-(2-{2-[2-(2-{5-[({[4-({[(4S,5R,6R)-2-CARBOXY-5-ACETAMIDO-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXAN-2-YL]OXY}METHYL)PHENYL]CARBAMOYL}METHYL)CARBAMOYL]PENTANAMIDO}ACETAMIDO)ACETAMIDO]ACETAMIDO}ACETAMIDO)ACETAMIDO]ACETAMIDO}ACETAMIDO)METHYL]PROPYL]CARBAMOYL}METHYL)CARBAMOYL]METHYL}CARBAMOYL)METHYL]CARBAMOYL}METHYL)CARBAMOYL]METHYL}CARBAMOYL)METHYL]CARBAMOYL}METHYL)CARBAMOYL]PENTANAMIDO}ACETAMIDO)PHENYL]METHOXY}-5- ACETAMIDO-4-HYDROXY-6-[(1R,2R)-1,2,3-TRIHYDROXYPROPYL]OXANE-2-CARBOXYLIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XONBRAFXNNAKFJ-XEETZVETSA-N
Smiles CC(=O)N[C@@H]1[C@@H](O)CC(OCc2ccc(NC(=O)CNC(=O)CCCCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCC(=O)NCC(=O)Nc3ccc(COC4(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O4)[C@H](O)[C@H](O)CO)C(=O)O)cc3)(CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCC(=O)NCC(=O)Nc5ccc(COC6(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O6)[C@H](O)[C@H](O)CO)C(=O)O)cc5)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCCC(=O)NCC(=O)Nc7ccc(COC8(C[C@H](O)[C@@H](NC(=O)C)[C@@H](O8)[C@H](O)[C@H](O)CO)C(=O)O)cc7)cc2)(O[C@H]1[C@H](O)[C@H](O)CO)C(=O)O
InChI
InChI=1S/C165H240N44O76/c1-85(214)202-145-97(218)37-162(157(270)271,282-153(145)149(266)101(222)73-210)278-77-89-21-29-93(30-22-89)206-141(262)69-170-109(230)17-9-5-13-105(226)166-41-113(234)174-45-117(238)178-49-121(242)182-53-125(246)186-57-129(250)190-61-133(254)194-65-137(258)198-81-161(82-199-138(259)66-195-134(255)62-191-130(251)58-187-126(247)54-183-122(243)50-179-118(239)46-175-114(235)42-167-106(227)14-6-10-18-110(231)171-70-142(263)207-94-31-23-90(24-32-94)78-279-163(158(272)273)38-98(219)146(203-86(2)215)154(283-163)150(267)102(223)74-211,83-200-139(260)67-196-135(256)63-192-131(252)59-188-127(248)55-184-123(244)51-180-119(240)47-176-115(236)43-168-107(228)15-7-11-19-111(232)172-71-143(264)208-95-33-25-91(26-34-95)79-280-164(159(274)275)39-99(220)147(204-87(3)216)155(284-164)151(268)103(224)75-212)84-201-140(261)68-197-136(257)64-193-132(253)60-189-128(249)56-185-124(245)52-181-120(241)48-177-116(237)44-169-108(229)16-8-12-20-112(233)173-72-144(265)209-96-35-27-92(28-36-96)80-281-165(160(276)277)40-100(221)148(205-88(4)217)156(285-165)152(269)104(225)76-213/h21-36,97-104,145-156,210-213,218-225,266-269H,5-20,37-84H2,1-4H3,(H,166,226)(H,167,227)(H,168,228)(H,169,229)(H,170,230)(H,171,231)(H,172,232)(H,173,233)(H,174,234)(H,175,235)(H,176,236)(H,177,237)(H,178,238)(H,179,239)(H,180,240)(H,181,241)(H,182,242)(H,183,243)(H,184,244)(H,185,245)(H,186,246)(H,187,247)(H,188,248)(H,189,249)(H,190,250)(H,191,251)(H,192,252)(H,193,253)(H,194,254)(H,195,255)(H,196,256)(H,197,257)(H,198,258)(H,199,259)(H,200,260)(H,201,261)(H,202,214)(H,203,215)(H,204,216)(H,205,217)(H,206,262)(H,207,263)(H,208,264)(H,209,265)(H,270,271)(H,272,273)(H,274,275)(H,276,277)/t97-,98-,99-,100-,101+,102+,103+,104+,145+,146+,147+,148+,149+,150+,151+,152+,153+,154+,155+,156+,161?,162?,163?,164?,165?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C165H240N44O76
Molecular Weight 4055.92

Cross References

Resources Reference
ChEMBL CHEMBL2259757
PubChem 76308335
CONTENTS