
 BDBM50004975

461463  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM50004975

>  <PubChem CID>
91928700

>  <Formula>
C143H234N42O41S

>  <Molecular Weight>
3229.758000

>  <IUPAC Name>


>  <XlogP>
-11.6

>  <Hydrogen Bond Donors>
50

>  <Hydrogen Bond Acceptors>
47

>  <Canonical SMILES>
CCC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)O)C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCCN)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCC(=O)N)C(=O)NC(CC(=O)O)C(=O)NC(C(C)CC)C(=O)NC(CCSC)C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)N)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C(CC3=CC=C(C=C3)O)N

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CC=C(C=C3)O)N

>  <InChI Std. ID>
InChI=1S/C143H234N42O41S/c1-20-73(13)111(183-117(203)77(17)161-126(212)99(62-108(196)197)170-116(202)75(15)160-118(204)84(145)58-80-36-40-82(190)41-37-80)139(225)177-97(59-79-30-23-22-24-31-79)132(218)185-113(78(18)189)140(226)178-98(61-106(148)194)131(217)181-103(67-188)136(222)174-96(60-81-38-42-83(191)43-39-81)130(216)167-88(35-29-52-158-143(154)155)120(206)166-86(32-25-26-49-144)125(211)182-110(72(11)12)137(223)176-92(54-68(3)4)119(205)159-64-107(195)163-89(44-46-104(146)192)122(208)172-95(57-71(9)10)129(215)180-101(65-186)134(220)162-76(16)115(201)165-87(34-28-51-157-142(152)153)121(207)171-94(56-70(7)8)128(214)173-93(55-69(5)6)127(213)168-90(45-47-105(147)193)123(209)175-100(63-109(198)199)133(219)184-112(74(14)21-2)138(224)169-91(48-53-227-19)124(210)179-102(66-187)135(221)164-85(114(149)200)33-27-50-156-141(150)151/h22-24,30-31,36-43,68-78,84-103,110-113,186-191H,20-21,25-29,32-35,44-67,144-145H2,1-19H3,(H2,146,192)(H2,147,193)(H2,148,194)(H2,149,200)(H,159,205)(H,160,204)(H,161,212)(H,162,220)(H,163,195)(H,164,221)(H,165,201)(H,166,206)(H,167,216)(H,168,213)(H,169,224)(H,170,202)(H,171,207)(H,172,208)(H,173,214)(H,174,222)(H,175,209)(H,176,223)(H,177,225)(H,178,226)(H,179,210)(H,180,215)(H,181,217)(H,182,211)(H,183,203)(H,184,219)(H,185,218)(H,196,197)(H,198,199)(H4,150,151,156)(H4,152,153,157)(H4,154,155,158)/t73-,74-,75-,76-,77-,78+,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,110-,111-,112-,113-/m0/s1

>  <InChI Key>
JRCBNSJOUJZTPX-KMFYQTTOSA-N

