
 SCHEMBL2191405

 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL2191405

>  <PubChem CID>
10096272

>  <Formula>
C27H34O5S

>  <Molecular Weight>
470.624000

>  <IUPAC Name>
methyl (Z)-7-[(1R,4S,5R)-5-[(E)-4-(1-benzothiophen-2-yl)-3-hydroxybut-1-enyl]-4-hydroxy-3,3-dimethyl-2-oxocyclopentyl]hept-5-enoate

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(C(C(C(C1=O)CC=CCCCC(=O)OC)C=CC(CC2=CC3=CC=CC=C3S2)O)O)C

>  <Isomeric SMILES>
CC1([C@H]([C@@H]([C@H](C1=O)C/C=C\CCCC(=O)OC)/C=C/C(CC2=CC3=CC=CC=C3S2)O)O)C

>  <InChI Std. ID>
InChI=1S/C27H34O5S/c1-27(2)25(30)21(11-6-4-5-7-13-24(29)32-3)22(26(27)31)15-14-19(28)17-20-16-18-10-8-9-12-23(18)33-20/h4,6,8-10,12,14-16,19,21-22,26,28,31H,5,7,11,13,17H2,1-3H3/b6-4-,15-14+/t19?,21-,22-,26+/m1/s1

>  <InChI Key>
AZBPBCFXVUVEQJ-QFWJEMMJSA-N

