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Reference substances

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Reference substance information

IUPAC name:
1-(3-{[3,5-bis({5-[({[(E)-butan-2-ylideneamino]oxy}carbonyl)amino]-1,3,3-trimethylcyclohexyl}methyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl}-3,5,5-trimethylcyclohexyl)-3-({5-[3-(3-{[3-({5-[3,5-bis({5-[({[(E)-butan-2-ylideneamino]oxy}carbonyl)amino]-1,3,3-trimethylcyclohexyl}methyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,3,3-trimethylcyclohexyl}methyl)-5-({5-[({[(E)-butan-2-ylideneamino]oxy}carbonyl)amino]-1,3,3-trimethylcyclohexyl}methyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl}-3,5,5-trimethylcyclohexyl)-5-({5-[({[(E)-butan-2-ylideneamino]oxy}carbonyl)amino]-1,3,3-trimethylcyclohexyl}methyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,3,3-trimethylcyclohexyl}methyl)-5-({5-[({[(E)-butan-2-ylideneamino]oxy}carbonyl)amino]-1,3,3-trimethylcyclohexyl}methyl)-1,3,5-triazinane-2,4,6-trione

Molecular and structural information

Molecular formula:
C160H261N29O29
Molecular weight:
ca. 3 054.96
SMILES notation:
C/C(CC)=N\OC(=O)NC1CC(C)(C)CC(C)(C1)CN9C(=O)N(C8CC(C)(CN7C(=O)N(CC2(C)CC(C)(C)CC(C2)NC(=O)O\N=C(/C)CC)C(=O)N(C6CC(C)(C)CC(C)(CN5C(=O)N(CC3(C)CC(C)(C)CC(NC(=O)O\N=C(/C)CC)C3)C(=O)N(CC4(C)CC(C)(C)CC(NC(=O)O\N=C(/C)CC)C4)C5=O)C6)C7=O)CC(C)(C)C8)C(=O)N(C9=O)C%16CC(C)(C)CC(C)(CN%15C(=O)N(CC%10(C)CC(C)(C)CC(C%10)NC(=O)O\N=C(/C)CC)C(=O)N(CC%11(C)CC(C)(C)CC(C%11)N%14C(=O)N(CC%12(C)CC(C)(C)CC(NC(=O)O\N=C(/C)CC)C%12)C(=O)N(CC%13(C)CC(C)(C)CC(NC(=O)O\N=C(/C)CC)C%13)C%14=O)C%15=O)C%16
InChl:
InChI=1S/C160H261N29O29/c1-48-99(8)168-212-117(190)161-106-55-139(15,16)77-150(37,62-106)88-175-124(197)176(89-151(38)63-107(56-140(17,18)78-151)162-118(191)213-169-100(9)49-2)126(199)178(125(175)198)95-157(44)74-114(70-147(31,32)84-157)187-134(207)183(93-155(42)67-111(60-144(25,26)82-155)166-122(195)217-173-104(13)53-6)131(204)184(135(187)208)98-160(47)76-116(72-149(35,36)87-160)189-137(210)185(94-156(43)68-112(61-145(27,28)83-156)167-123(196)218-174-105(14)54-7)136(209)188(138(189)211)115-71-148(33,34)86-159(46,75-115)97-180-128(201)177(90-152(39)64-108(57-141(19,20)79-152)163-119(192)214-170-101(10)50-3)127(200)179(129(180)202)96-158(45)73-113(69-146(29,30)85-158)186-132(205)181(91-153(40)65-109(58-142(21,22)80-153)164-120(193)215-171-102(11)51-4)130(203)182(133(186)206)92-154(41)66-110(59-143(23,24)81-154)165-121(194)216-172-103(12)52-5/h106-116H,48-98H2,1-47H3,(H,161,190)(H,162,191)(H,163,192)(H,164,193)(H,165,194)(H,166,195)(H,167,196)/b168-99+,169-100+,170-101+,171-102+,172-103+,173-104+,174-105+
Structural formula:
Chemical structure