S-[(E,2R,3R)-15-methyl-2-[[(3R)-15-methyl-3-oxidanyl-hexadecanoyl]amino]-3-oxidanyl-hexadec-4-enyl] ethanethioate

Systemtic Name: S-[(E,2R,3R)-15-methyl-2-[[(3R)-15-methyl-3-oxidanyl-hexadecanoyl]amino]-3-oxidanyl-hexadec-4-enyl] ethanethioate Openeye Name: S-[(E,2R,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methyl-hexadecanoyl]amino]-15-methyl-hexadec-4-enyl] ethanethioate CAS Name: ethanethioic acid S-[(E,2R,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methyl-1-oxohexadecyl]amino]-15-methylhexadec-4-enyl] ester IUPAC Name: S-[(E,2R,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methylhexadecanoyl]amino]-15-methylhexadec-4-enyl] ethanethioate Traditional Name: ethanethioic acid S-[(E,2R,3R)-3-hydroxy-2-[[(3R)-3-hydroxy-15-methyl-hexadecanoyl]amino]-15-methyl-hexadec-4-enyl] ester Formula: C36H69NO4S MolecularWeight: 612.00236

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCCCCCCCCCC(CC(=O)NC(CSC(=O)C)C(C=CCCCCCCCCCC(C)C)O)O

Isomeric SMILES

CC(C)CCCCCCCCCCC[C@H](CC(=O)N[C@@H](CSC(=O)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O

InChI

InChI=1S/C36H69NO4S/c1-30(2)24-20-16-12-8-6-10-14-18-22-26-33(39)28-36(41)37-34(29-42-32(5)38)35(40)27-23-19-15-11-7-9-13-17-21-25-31(3)4/h23,27,30-31,33-35,39-40H,6-22,24-26,28-29H2,1-5H3,(H,37,41)/b27-23+/t33-,34+,35-/m1/s1