
 CHEMBL3314212

177183  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3314212

>  <PubChem CID>
118707481

>  <Formula>
C66H82N18O11

>  <Molecular Weight>
1303.497000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
18

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCCNC(=N)NC)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(CC(=O)N)NC(=O)C(CC6=CC=NC=C6)NC(=O)C(CC7=CC=C(C=C7)O)N

>  <Isomeric SMILES>
CC(C)C[C@@H](C(=O)N[C@@H](CCCNC(=N)NC)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N)NC(=O)NNC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC6=CC=NC=C6)NC(=O)[C@@H](CC7=CC=C(C=C7)O)N

>  <InChI Std. ID>
InChI=1S/C66H82N18O11/c1-37(2)28-51(60(90)76-49(18-11-25-73-65(70)71-3)59(89)77-50(57(69)87)32-41-35-74-47-16-9-7-14-44(41)47)82-66(95)84-83-64(94)53(30-38-12-5-4-6-13-38)79-62(92)54(33-42-36-75-48-17-10-8-15-45(42)48)80-63(93)55(34-56(68)86)81-61(91)52(31-40-23-26-72-27-24-40)78-58(88)46(67)29-39-19-21-43(85)22-20-39/h4-10,12-17,19-24,26-27,35-37,46,49-55,74-75,85H,11,18,25,28-34,67H2,1-3H3,(H2,68,86)(H2,69,87)(H,76,90)(H,77,89)(H,78,88)(H,79,92)(H,80,93)(H,81,91)(H,83,94)(H3,70,71,73)(H2,82,84,95)/t46-,49+,50+,51+,52-,53+,54+,55+/m1/s1

>  <InChI Key>
KNKDMDLDZODFSE-JGUWNJGFSA-N

