
 VIP Ala6

462464  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
VIP Ala6

>  <PubChem CID>
91899022

>  <Formula>
C141H234N44O42S

>  <Molecular Weight>
3249.749000

>  <IUPAC Name>


>  <XlogP>
-16.6

>  <Hydrogen Bond Donors>
49

>  <Hydrogen Bond Acceptors>
50

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC(C)C)C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CC(C)C)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CCSC)NC(=O)C(CCC(=O)N)NC(=O)C(CCCCN)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)O)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)NC(=O)C(C(C)O)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(CC3=CN=CN3)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C([C@@H](C)O)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CN=CN3)N

>  <InChI Std. ID>
InChI=1S/C141H234N44O42S/c1-19-70(12)109(137(225)177-92(52-67(6)7)126(214)169-89(112(150)200)56-102(147)193)183-134(222)100(63-187)180-130(218)96(58-104(149)195)174-127(215)91(51-66(4)5)171-128(216)93(53-76-33-37-79(190)38-34-76)172-121(209)83(29-21-24-45-143)163-119(207)84(30-22-25-46-144)167-136(224)108(69(10)11)182-113(201)71(13)159-117(205)88(43-49-228-18)166-123(211)87(41-42-101(146)192)165-118(206)82(28-20-23-44-142)162-120(208)85(31-26-47-156-140(151)152)164-125(213)90(50-65(2)3)170-122(210)86(32-27-48-157-141(153)154)168-138(226)111(75(17)189)185-132(220)94(54-77-35-39-80(191)40-36-77)173-129(217)95(57-103(148)194)175-131(219)98(60-106(198)199)178-139(227)110(74(16)188)184-115(203)73(15)161-135(223)107(68(8)9)181-114(202)72(14)160-124(212)97(59-105(196)197)176-133(221)99(62-186)179-116(204)81(145)55-78-61-155-64-158-78/h33-40,61,64-75,81-100,107-111,186-191H,19-32,41-60,62-63,142-145H2,1-18H3,(H2,146,192)(H2,147,193)(H2,148,194)(H2,149,195)(H2,150,200)(H,155,158)(H,159,205)(H,160,212)(H,161,223)(H,162,208)(H,163,207)(H,164,213)(H,165,206)(H,166,211)(H,167,224)(H,168,226)(H,169,214)(H,170,210)(H,171,216)(H,172,209)(H,173,217)(H,174,215)(H,175,219)(H,176,221)(H,177,225)(H,178,227)(H,179,204)(H,180,218)(H,181,202)(H,182,201)(H,183,222)(H,184,203)(H,185,220)(H,196,197)(H,198,199)(H4,151,152,156)(H4,153,154,157)/t70-,71-,72-,73-,74+,75+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,107-,108-,109-,110-,111?/m0/s1

>  <InChI Key>
CPQDWNJOPSVXBP-FMXUWGIDSA-N

