
 CHEMBL2325976

102104  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2325976

>  <PubChem CID>
71552410

>  <Formula>
C32H55N3O9S3

>  <Molecular Weight>
721.984000

>  <IUPAC Name>
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-ethyl-N-[(4R)-2-(3-methoxypropyl)-1,1-dioxo-6-sulfamoyl-3,4,4a,7a-tetrahydrothieno[3,2-e]thiazin-4-yl]hept-5-enamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)N(CC)C2CN(S(=O)(=O)C3C2C=C(S3)S(=O)(=O)N)CCCOC)O)O)O

>  <Isomeric SMILES>
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)N(CC)[C@H]2CN(S(=O)(=O)C3C2C=C(S3)S(=O)(=O)N)CCCOC)O)O)O

>  <InChI Std. ID>
InChI=1S/C32H55N3O9S3/c1-4-6-9-13-23(36)16-17-25-24(28(37)21-29(25)38)14-10-7-8-11-15-30(39)35(5-2)27-22-34(18-12-19-44-3)47(42,43)32-26(27)20-31(45-32)46(33,40)41/h7,10,16-17,20,23-29,32,36-38H,4-6,8-9,11-15,18-19,21-22H2,1-3H3,(H2,33,40,41)/b10-7-,17-16+/t23-,24+,25+,26?,27-,28-,29+,32?/m0/s1

>  <InChI Key>
PSMYZBYTIIQVMC-LNEVYKPISA-N

