[6-(3-azanylcycloheptyl)sulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate

Systemtic Name: [6-(3-azanylcycloheptyl)sulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate Openeye Name: [6-(3-aminocycloheptyl)sulfanyl-3,4,5-tri(dodecanoyloxy)tetrahydropyran-2-yl]methyl dodecanoate CAS Name: dodecanoic acid [6-[(3-aminocycloheptyl)thio]-3,4,5-tris(1-oxododecoxy)-2-oxanyl]methyl ester IUPAC Name: [6-(3-aminocycloheptyl)sulfanyl-3,4,5-tri(dodecanoyloxy)oxan-2-yl]methyl dodecanoate Traditional Name: lauric acid [6-[(3-aminocycloheptyl)thio]-3,4,5-trilauroyloxy-tetrahydropyran-2-yl]methyl ester Formula: C61H113NO9S MolecularWeight: 1036.61622

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)SC2CCCCC(C2)N)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)SC2CCCCC(C2)N)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C61H113NO9S/c1-5-9-13-17-21-25-29-33-37-45-54(63)67-50-53-58(69-55(64)46-38-34-30-26-22-18-14-10-6-2)59(70-56(65)47-39-35-31-27-23-19-15-11-7-3)60(61(68-53)72-52-44-42-41-43-51(62)49-52)71-57(66)48-40-36-32-28-24-20-16-12-8-4/h51-53,58-61H,5-50,62H2,1-4H3