
 CHEMBL413205

177187  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL413205

>  <PubChem CID>
44302769

>  <Formula>
C73H79N11O13S

>  <Molecular Weight>
1350.559000

>  <IUPAC Name>


>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CCCCC(C(=O)N)NC(=O)C1CCCN1C(=O)C2CCCN2C(=O)C(CC3=CC=CC=C3)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)C(C)NC(=O)C(CCCC(C(=NC6=CC7=C(C=C6)C8(C9=C(C=C(C=C9)O)OC1=C8C=CC(=C1)O)OC7=O)S)N)NC(=O)C1=CC=CC=C1

>  <Isomeric SMILES>
CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@H](CCCC(C(=NC6=CC7=C(C=C6)C8(C9=C(C=C(C=C9)O)OC1=C8C=CC(=C1)O)OC7=O)S)N)NC(=O)C1=CC=CC=C1

>  <InChI Std. ID>
InChI=1S/C73H79N11O13S/c1-3-4-22-55(63(75)87)79-68(92)59-25-14-33-83(59)71(94)60-26-15-34-84(60)70(93)58(35-42-16-7-5-8-17-42)82-67(91)57(36-44-40-76-54-23-12-11-20-48(44)54)81-64(88)41(2)77-66(90)56(80-65(89)43-18-9-6-10-19-43)24-13-21-53(74)69(98)78-45-27-30-50-49(37-45)72(95)97-73(50)51-31-28-46(85)38-61(51)96-62-39-47(86)29-32-52(62)73/h5-12,16-20,23,27-32,37-41,53,55-60,76,85-86H,3-4,13-15,21-22,24-26,33-36,74H2,1-2H3,(H2,75,87)(H,77,90)(H,78,98)(H,79,92)(H,80,89)(H,81,88)(H,82,91)/t41-,53?,55-,56-,57-,58-,59-,60-/m0/s1

>  <InChI Key>
ACZUPCJVIWXWMD-QLEOZAFXSA-N

