[2-(hydroxymethyl)-5-(9-naphthalen-1-ylnonanoylamino)-6-oxidanyl-3-sulfooxy-oxan-4-yl] 9-naphthalen-1-ylnonanoate

Systemtic Name: [2-(hydroxymethyl)-5-(9-naphthalen-1-ylnonanoylamino)-6-oxidanyl-3-sulfooxy-oxan-4-yl] 9-naphthalen-1-ylnonanoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-3-[9-(1-naphthyl)nonanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 9-(1-naphthyl)nonanoate CAS Name: 9-(1-naphthalenyl)nonanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[9-(1-naphthalenyl)-1-oxononyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-3-(9-naphthalen-1-ylnonanoylamino)-5-sulfooxyoxan-4-yl] 9-naphthalen-1-ylnonanoate Traditional Name: 9-(1-naphthyl)pelargonic acid [2-hydroxy-6-methylol-3-[9-(1-naphthyl)nonanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C44H57NO10S MolecularWeight: 791.98908

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C=CC=C2CCCCCCCCC(=O)NC3C(C(C(OC3O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC4=CC=CC5=CC=CC=C54

Isomeric SMILES

C1=CC=C2C(=C1)C=CC=C2CCCCCCCCC(=O)NC3C(C(C(OC3O)CO)OS(=O)(=O)O)OC(=O)CCCCCCCCC4=CC=CC5=CC=CC=C54

InChI

InChI=1S/C44H57NO10S/c46-31-38-42(55-56(50,51)52)43(54-40(48)30-12-8-4-2-6-10-20-33-24-18-26-35-22-14-16-28-37(33)35)41(44(49)53-38)45-39(47)29-11-7-3-1-5-9-19-32-23-17-25-34-21-13-15-27-36(32)34/h13-18,21-28,38,41-44,46,49H,1-12,19-20,29-31H2,(H,45,47)(H,50,51,52)