
 CHEMBL610549

100105  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL610549

>  <PubChem CID>
46877668

>  <Formula>
C35H47N5O12S

>  <Molecular Weight>
761.844000

>  <IUPAC Name>
5-[[3-[1-[[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid

>  <XlogP>
-7.100

>  <Hydrogen Bond Donors>
8

>  <Hydrogen Bond Acceptors>
15

>  <Canonical SMILES>
COC(=O)CC(C(=O)NC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

>  <Isomeric SMILES>
COC(=O)CC(C(=O)N[C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C35H47N5O12S/c1-51-27(45)13-23(53-16-21(31(46)37-14-26(43)44)38-25(42)7-5-19(36)33(48)49)32(47)39-20-8-9-35(50)24-12-18-4-6-22(41)29-28(18)34(35,30(20)52-29)10-11-40(24)15-17-2-3-17/h4,6,17,19-21,23-24,30,41,50H,2-3,5,7-16,36H2,1H3,(H,37,46)(H,38,42)(H,39,47)(H,43,44)(H,48,49)/t19?,20-,21?,23?,24-,30+,34+,35-/m1/s1

>  <InChI Key>
CMXFDERRQSFBJM-DUFLPTJOSA-N

