Orb2277301

Structural Information

Molecular Formula

C₁₄₅H₂₃₂N₄₆O₄₆S₈

SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H]4CSSC[C@@H](C(=O)N5CCC[C@H]5C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[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)N2)CC(=O)O)CCCCN)CO)[C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N)C(=O)N1)CCCCN)C)CC(=O)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC4=O)CCCNC(=N)N)CCCCN)CCC(=O)N)[C@@H](C)O)C)CC6=CC=C(C=C6)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H]7CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC7=O)CC8=CC=C(C=C8)O)C(=O)N)CO)CCCCN)CC(=O)N

InChI

InChI=1S/C145H232N46O46S8/c1-9-69(4)111-142(235)178-88(52-105(153)201)126(219)169-81(26-13-18-44-149)120(213)179-91(58-193)129(222)184-94(131(224)171-82(27-14-19-45-150)122(215)181-95-62-239-238-60-93(114(155)207)165-107(203)54-159-116(209)85(174-133(95)226)49-74-31-35-76(197)36-32-74)61-240-241-63-96-134(227)175-86(50-75-33-37-77(198)38-34-75)124(217)163-71(6)143(236)190-47-21-29-101(190)138(231)186-97-64-244-245-67-100(166-108(204)56-161-140(233)112(72(7)195)188-123(216)84(39-40-103(151)199)173-117(210)79(24-11-16-42-147)168-118(211)83(172-132(97)225)28-20-46-158-145(156)157)144(237)191-48-22-30-102(191)137(230)177-87(51-104(152)200)125(218)162-70(5)115(208)167-78(23-10-15-41-146)121(214)182-98(135(228)187-111)65-242-243-66-99(185-130(223)92(59-194)180-139(232)110(154)68(2)3)136(229)189-113(73(8)196)141(234)160-55-106(202)164-90(57-192)128(221)170-80(25-12-17-43-148)119(212)176-89(53-109(205)206)127(220)183-96/h31-38,68-73,78-102,110-113,192-198H,9-30,39-67,146-150,154H2,1-8H3,(H2,151,199)(H2,152,200)(H2,153,201)(H2,155,207)(H,159,209)(H,160,234)(H,161,233)(H,162,218)(H,163,217)(H,164,202)(H,165,203)(H,166,204)(H,167,208)(H,168,211)(H,169,219)(H,170,221)(H,171,224)(H,172,225)(H,173,210)(H,174,226)(H,175,227)(H,176,212)(H,177,230)(H,178,235)(H,179,213)(H,180,232)(H,181,215)(H,182,214)(H,183,220)(H,184,222)(H,185,223)(H,186,231)(H,187,228)(H,188,216)(H,189,229)(H,205,206)(H4,156,157,158)/t69-,70-,71-,72+,73+,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,110-,111-,112-,113-/m0/s1

InChIKey

HOKAAYHRQKGQGK-ZKLBYYSCSA-N

Compound name

2-[(1R,4S,7S,13S,16R,19S,22S,25S,28S,34R,40S,43S,46S,49S,52R,57R,60S,66S,69S,72S,79R,82S,85S,88S,91S)-22,49,69,85-tetrakis(4-aminobutyl)-79-[[(2S)-6-amino-1-[[(4R,10S,13R)-4-carbamoyl-10-[(4-hydroxyphenyl)methyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-1-oxohexan-2-yl]carbamoyl]-57-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-43,88-bis(2-amino-2-oxoethyl)-25-(3-amino-3-oxopropyl)-91-[(2S)-butan-2-yl]-19-(3-carbamimidamidopropyl)-28,60-bis[(1R)-1-hydroxyethyl]-66,82-bis(hydroxymethyl)-4-[(4-hydroxyphenyl)methyl]-7,46-dimethyl-2,5,8,14,17,20,23,26,29,32,35,41,44,47,50,58,61,64,67,70,73,81,84,87,90,93-hexacosaoxo-54,55,76,77,95,96-hexathia-3,6,9,15,18,21,24,27,30,33,36,42,45,48,51,59,62,65,68,71,74,80,83,86,89,92-hexacosazapentacyclo[50.22.19.416,34.09,13.036,40]heptanonacontan-72-yl]acetic acid

Related CIDs

• CID 176418940