
 CHEMBL3215394

168175  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3215394

>  <PubChem CID>
90664129

>  <Formula>
C63H78N12O15

>  <Molecular Weight>
1243.386000

>  <IUPAC Name>
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-2-yl]amino]-4-oxobutanoic acid

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
17

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)C(C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CC3=CNC4=CC=CC=C43)C(=O)NC(CCCCN)C(=O)N)NC(=O)C(CC5=CNC6=CC=CC=C65)NC(=O)C(CC7=CC=C(C=C7)OC8C(C(C(C(O8)CO)O)O)O)NC(=O)C(CC(=O)O)N

>  <Isomeric SMILES>
CC(C)[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)NC(=O)[C@H](CC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C63H78N12O15/c1-32(2)52(62(88)74-48(25-35-29-68-43-15-7-4-12-39(35)43)60(86)72-47(24-34-28-67-42-14-6-3-11-38(34)42)59(85)70-45(56(66)82)17-9-10-22-64)75-61(87)49(26-36-30-69-44-16-8-5-13-40(36)44)73-58(84)46(71-57(83)41(65)27-51(77)78)23-33-18-20-37(21-19-33)89-63-55(81)54(80)53(79)50(31-76)90-63/h3-8,11-16,18-21,28-30,32,41,45-50,52-55,63,67-69,76,79-81H,9-10,17,22-27,31,64-65H2,1-2H3,(H2,66,82)(H,70,85)(H,71,83)(H,72,86)(H,73,84)(H,74,88)(H,75,87)(H,77,78)/t41-,45-,46-,47+,48-,49-,50+,52-,53+,54-,55+,63+/m0/s1

>  <InChI Key>
MGULHIHODXUTFH-SLKUBUJSSA-N

