2-[[(3S,7R,9S)-7-acetyloxy-3-methyl-3-oxidanyl-9-[(E)-pentacos-7-en-3-ynoyl]oxy-decanoyl]amino]ethanesulfonic acid

Systemtic Name: 2-[[(3S,7R,9S)-7-acetyloxy-3-methyl-3-oxidanyl-9-[(E)-pentacos-7-en-3-ynoyl]oxy-decanoyl]amino]ethanesulfonic acid Openeye Name: 2-[[(3S,7R,9S)-7-acetoxy-3-hydroxy-3-methyl-9-[(E)-pentacos-7-en-3-ynoyl]oxy-decanoyl]amino]ethanesulfonic acid CAS Name: 2-[[(3S,7R,9S)-7-acetyloxy-3-hydroxy-3-methyl-1-oxo-9-[(E)-1-oxopentacos-7-en-3-ynoxy]decyl]amino]ethanesulfonic acid IUPAC Name: 2-[[(3S,7R,9S)-7-acetyloxy-3-hydroxy-3-methyl-9-[(E)-pentacos-7-en-3-ynoyl]oxydecanoyl]amino]ethanesulfonic acid Traditional Name: 2-[[(3S,7R,9S)-7-acetoxy-3-hydroxy-3-methyl-9-[(E)-pentacos-7-en-3-ynoyl]oxy-decanoyl]amino]ethanesulfonic acid Formula: C40H71NO9S MolecularWeight: 742.05804

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC=CCCC#CCC(=O)OC(C)CC(CCCC(C)(CC(=O)NCCS(=O)(=O)O)O)OC(=O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCC/C=C/CCC#CCC(=O)O[C@@H](C)C[C@@H](CCC[C@@](C)(CC(=O)NCCS(=O)(=O)O)O)OC(=O)C

InChI

InChI=1S/C40H71NO9S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-39(44)49-35(2)33-37(50-36(3)42)28-27-30-40(4,45)34-38(43)41-31-32-51(46,47)48/h21-22,35,37,45H,5-20,23-24,27-34H2,1-4H3,(H,41,43)(H,46,47,48)/b22-21+/t35-,37+,40-/m0/s1