
 BDBM144778

249262  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
BDBM144778

>  <PubChem CID>
91809312

>  <Formula>
C95H123N19O10S2

>  <Molecular Weight>
1755.272000

>  <IUPAC Name>
1-[3-[(2S,5S,8S,11R,14S,17S,20S,27R)-14-(4-aminobutyl)-5-benzyl-27-[bis[2-[[(6aR,9R,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methylsulfanyl]ethyl]amino]-17-[(1R)-1-hydroxyethyl]-20-[(4-hydroxyphenyl)methyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,28-octaoxo-8-(pyridin-4-ylmethyl)-1,4,7,10,13,16,19,22-octazacyclooctacos-2-yl]propyl]guanidine

>  <XlogP>
8.8

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
18

>  <Canonical SMILES>
CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=NC=C4)CC5=CC=CC=C5)CCCNC(=N)N)N(CCSCC6CC7C(CC8=CNC9=CC=CC7=C89)N(C6)C)CCSCC1CC2C(CC3=CNC4=CC=CC2=C34)N(C1)C)CC1=CC=C(C=C1)O)O

>  <Isomeric SMILES>
C[C@H]([C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=NC=C4)CC5=CC=CC=C5)CCCNC(=N)N)N(CCSC[C@@H]6C[C@H]7[C@@H](CC8=CNC9=CC=CC7=C89)N(C6)C)CCSC[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C)CC1=CC=C(C=C1)O)O

>  <InChI Std. ID>
InChI=1S/C95H123N19O10S2/c1-57(115)86-94(124)110-77(45-59-27-29-66(116)30-28-59)87(117)100-34-12-10-26-81(114(38-40-125-55-61-42-70-68-19-13-23-73-84(68)64(51-103-73)48-82(70)112(2)53-61)39-41-126-56-62-43-71-69-20-14-24-74-85(69)65(52-104-74)49-83(71)113(3)54-62)93(123)106-76(25-15-35-101-95(97)98)88(118)107-78(44-58-16-5-4-6-17-58)90(120)108-79(46-60-31-36-99-37-32-60)91(121)109-80(47-63-50-102-72-21-8-7-18-67(63)72)92(122)105-75(89(119)111-86)22-9-11-33-96/h4-8,13-14,16-21,23-24,27-32,36-37,50-52,57,61-62,70-71,75-83,86,102-104,115-116H,9-12,15,22,25-26,33-35,38-49,53-56,96H2,1-3H3,(H,100,117)(H,105,122)(H,106,123)(H,107,118)(H,108,120)(H,109,121)(H,110,124)(H,111,119)(H4,97,98,101)/t57-,61-,62-,70-,71-,75+,76+,77+,78+,79+,80-,81-,82-,83-,86+/m1/s1

>  <InChI Key>
BYXGHJZXSWDEAC-KUFJZVQMSA-N

