
 CHEMBL3354585

143144  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3354585

>  <PubChem CID>
118720275

>  <Formula>
C46H73N11O12S

>  <Molecular Weight>
1004.215000

>  <IUPAC Name>
(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-N-[2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-N-pentyl-1-thia-4,7,10,13,16-pentazacycloicosane-3-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCCCCN(CC(=O)NC(CC(C)C)C(=O)NCC(=O)N)C(=O)C1CSCCCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC(=O)N)CCC(=O)N)C(C)CC)CC2=CC=C(C=C2)O

>  <Isomeric SMILES>
CCCCCN(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N)C(=O)[C@@H]1CSCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC(=O)N)[C@@H](C)CC)CC2=CC=C(C=C2)O

>  <InChI Std. ID>
InChI=1S/C46H73N11O12S/c1-6-8-9-18-57(24-39(63)52-31(20-26(3)4)41(64)50-23-37(49)61)46(69)34-25-70-19-10-11-38(62)51-32(21-28-12-14-29(58)15-13-28)44(67)56-40(27(5)7-2)45(68)53-30(16-17-35(47)59)42(65)54-33(22-36(48)60)43(66)55-34/h12-15,26-27,30-34,40,58H,6-11,16-25H2,1-5H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,64)(H,51,62)(H,52,63)(H,53,68)(H,54,65)(H,55,66)(H,56,67)/t27-,30-,31-,32-,33-,34-,40-/m0/s1

>  <InChI Key>
COMIMQQIDBGQFG-SFKWGLIHSA-N

