
 Domitroban

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M  END

>  <Chemical Name>
Domitroban

>  <PubChem CID>
5312138

>  <Formula>
C20H27NO4S

>  <Molecular Weight>
377.499000

>  <IUPAC Name>
(Z)-7-[(1R,2S,3S,4S)-3-(benzenesulfonamido)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2CC1C(C2NS(=O)(=O)C3=CC=CC=C3)CC=CCCCC(=O)O

>  <Isomeric SMILES>
C1C[C@H]2C[C@@H]1[C@@H]([C@H]2NS(=O)(=O)C3=CC=CC=C3)C/C=C\CCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C20H27NO4S/c22-19(23)11-7-2-1-6-10-18-15-12-13-16(14-15)20(18)21-26(24,25)17-8-4-3-5-9-17/h1,3-6,8-9,15-16,18,20-21H,2,7,10-14H2,(H,22,23)/b6-1-/t15-,16+,18+,20+/m1/s1

>  <InChI Key>
PWTCIBWRMQFJBC-ZEMKZVSASA-N

