
 BDBM50383002

450455  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50383002

>  <PubChem CID>
91929859

>  <Formula>
C142H225N47O36

>  <Molecular Weight>
3166.655000

>  <IUPAC Name>


>  <XlogP>
-10.6

>  <Hydrogen Bond Donors>
47

>  <Hydrogen Bond Acceptors>
43

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CCCN=C(N)N)C(=O)NC(C)C(=O)NC(C(C)C)C(=O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CCC(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)CNC(=O)C(CC5=CC=C(C=C5)O)NC(=O)C6CCCN6C(=O)C(C)NC(=O)C(C)NC(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C142H225N47O36/c1-15-74(9)110(132(220)176-90(41-28-54-159-140(150)151)119(207)168-77(12)114(202)185-109(73(7)8)131(219)187-111(75(10)16-2)133(221)180-97(60-81-34-21-18-22-35-81)126(214)188-112(79(14)193)134(222)183-101(70-192)128(216)172-88(39-26-52-157-138(146)147)116(204)164-64-103(195)163-65-104(196)171-100(69-191)127(215)173-91(42-29-55-160-141(152)153)122(210)181-98(136(224)225)62-83-63-162-87-38-24-23-36-85(83)87)186-125(213)96(59-80-32-19-17-20-33-80)178-123(211)93(49-50-107(199)200)174-120(208)89(40-27-53-158-139(148)149)170-105(197)66-166-118(206)99(68-190)182-124(212)94(58-71(3)4)177-121(209)92(43-30-56-161-142(154)155)175-130(218)108(72(5)6)184-106(198)67-165-117(205)95(61-82-45-47-84(194)48-46-82)179-129(217)102-44-31-57-189(102)135(223)78(13)169-113(201)76(11)167-115(203)86(143)37-25-51-156-137(144)145/h17-24,32-36,38,45-48,63,71-79,86,88-102,108-112,162,190-194H,15-16,25-31,37,39-44,49-62,64-70,143H2,1-14H3,(H,163,195)(H,164,204)(H,165,205)(H,166,206)(H,167,203)(H,168,207)(H,169,201)(H,170,197)(H,171,196)(H,172,216)(H,173,215)(H,174,208)(H,175,218)(H,176,220)(H,177,209)(H,178,211)(H,179,217)(H,180,221)(H,181,210)(H,182,212)(H,183,222)(H,184,198)(H,185,202)(H,186,213)(H,187,219)(H,188,214)(H,199,200)(H,224,225)(H4,144,145,156)(H4,146,147,157)(H4,148,149,158)(H4,150,151,159)(H4,152,153,160)(H4,154,155,161)/t74-,75-,76-,77-,78-,79+,86-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,108-,109-,110-,111-,112-/m0/s1

>  <InChI Key>
DKOCVCGXDRCNQD-MKHRAEQFSA-N

