Np-3a

Structural Information

Molecular Formula

C₁₅₁H₂₃₃N₅₃O₄₄S₆

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H]2CSSC[C@H]3C(=O)N4CCC[C@H]4C(=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)NCC(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N3)CC5=CC=CC=C5)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)NC(=O)[C@@H](NC1=O)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)N2)CCCNC(=N)N)C(C)C)CC6=CC=C(C=C6)O)CCCNC(=N)N)C)CC(=O)O)C(C)C)CCCNC(=N)N)CC7=CC=C(C=C7)O)CO)CC8=CC=CC=C8)CCCNC(=N)N)CCC(=O)O)CO)CC(=O)O)C(=O)N[C@@H](CO)C(=O)O)NC(=O)CN

InChI

InChI=1S/C151H233N53O44S6/c1-9-74(6)115(201-107(210)60-152)142(245)199-100-66-249-252-69-103(137(240)194-99(65-207)144(247)248)198-138(241)104-70-253-254-71-105-143(246)204-53-23-35-106(204)139(242)190-96(59-112(217)218)131(234)193-98(64-206)133(236)185-90(44-45-110(213)214)126(229)182-87(32-20-50-171-149(161)162)124(227)187-92(54-77-24-12-10-13-25-77)129(232)192-97(63-205)119(222)175-62-109(212)178-91(56-79-36-40-81(208)41-37-79)128(231)197-102(68-251-250-67-101(195-117(220)76(8)177-134(100)237)135(238)183-85(30-18-48-169-147(157)158)121(224)180-84(29-17-47-168-146(155)156)120(223)181-86(31-19-49-170-148(159)160)123(226)188-93(130(233)200-105)55-78-26-14-11-15-27-78)136(239)184-89(34-22-52-173-151(165)166)127(230)202-114(73(4)5)141(244)191-95(58-111(215)216)118(221)174-61-108(211)176-75(7)116(219)179-83(28-16-46-167-145(153)154)122(225)189-94(57-80-38-42-82(209)43-39-80)132(235)203-113(72(2)3)140(243)186-88(125(228)196-104)33-21-51-172-150(163)164/h10-15,24-27,36-43,72-76,83-106,113-115,205-209H,9,16-23,28-35,44-71,152H2,1-8H3,(H,174,221)(H,175,222)(H,176,211)(H,177,237)(H,178,212)(H,179,219)(H,180,224)(H,181,223)(H,182,229)(H,183,238)(H,184,239)(H,185,236)(H,186,243)(H,187,227)(H,188,226)(H,189,225)(H,190,242)(H,191,244)(H,192,232)(H,193,234)(H,194,240)(H,195,220)(H,196,228)(H,197,231)(H,198,241)(H,199,245)(H,200,233)(H,201,210)(H,202,230)(H,203,235)(H,213,214)(H,215,216)(H,217,218)(H,247,248)(H4,153,154,167)(H4,155,156,168)(H4,157,158,169)(H4,159,160,170)(H4,161,162,171)(H4,163,164,172)(H4,165,166,173)/t74-,75-,76-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,113-,114-,115-/m0/s1

InChIKey

WGIWKPAHMJMNNZ-DCKQUMMGSA-N

Compound name

(2S)-2-[[(1R,4S,7S,10S,13S,16R,22S,25S,28S,31S,34S,37S,40S,46S,49R,52S,55S,58S,64S,67S,70S,73S,76S,79R,82R,87R,90S)-87-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-13,37-dibenzyl-4,7,10,34,52,67,76-heptakis(3-carbamimidamidopropyl)-31-(2-carboxyethyl)-25,58-bis(carboxymethyl)-28,40-bis(hydroxymethyl)-46,70-bis[(4-hydroxyphenyl)methyl]-64,90-dimethyl-2,5,8,11,14,17,23,26,29,32,35,38,41,44,47,50,53,56,59,62,65,68,71,74,77,80,88,91-octacosaoxo-55,73-di(propan-2-yl)-84,85,94,95,98,99-hexathia-3,6,9,12,15,18,24,27,30,33,36,39,42,45,48,51,54,57,60,63,66,69,72,75,78,81,89,92-octacosazatetracyclo[47.43.4.416,79.018,22]hectane-82-carbonyl]amino]-3-hydroxypropanoic acid

Related CIDs

• CID 16130202