S-ethyl 2-[[(E)-4-[(2S,3R,4R,5S)-3,4-bis(oxidanyl)-5-[[(2S,3S)-3-[(2S,3S)-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-but-2-enoyl]amino]ethanethioate

Systemtic Name: S-ethyl 2-[[(E)-4-[(2S,3R,4R,5S)-3,4-bis(oxidanyl)-5-[[(2S,3S)-3-[(2S,3S)-3-oxidanylbutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methyl-but-2-enoyl]amino]ethanethioate Openeye Name: S-ethyl 2-[[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoyl]amino]ethanethioate CAS Name: 2-[[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]-2-oxiranyl]methyl]-2-oxanyl]-3-methyl-1-oxobut-2-enyl]amino]ethanethioic acid S-ethyl ester IUPAC Name: S-ethyl 2-[[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(2S,3S)-3-hydroxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]-3-methylbut-2-enoyl]amino]ethanethioate Traditional Name: 2-[[(E)-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S,3S)-3-[(1S,2S)-2-hydroxy-1-methyl-propyl]oxiran-2-yl]methyl]tetrahydropyran-2-yl]-3-methyl-but-2-enoyl]amino]ethanethioic acid S-ethyl ester Formula: C21H35NO7S MolecularWeight: 445.5701

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCSC(=O)CNC(=O)C=C(C)CC1C(C(C(CO1)CC2C(O2)C(C)C(C)O)O)O

Isomeric SMILES

CCSC(=O)CNC(=O)/C=C(\C)/C[C@H]1[C@@H]([C@@H]([C@H](CO1)C[C@H]2[C@@H](O2)[C@@H](C)[C@H](C)O)O)O

InChI

InChI=1S/C21H35NO7S/c1-5-30-18(25)9-22-17(24)7-11(2)6-15-20(27)19(26)14(10-28-15)8-16-21(29-16)12(3)13(4)23/h7,12-16,19-21,23,26-27H,5-6,8-10H2,1-4H3,(H,22,24)/b11-7+/t12-,13-,14-,15-,16-,19+,20-,21-/m0/s1