[2-(hydroxymethyl)-6-oxidanyl-5-[2-(7-phenylheptanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 7-phenylheptanoate

Systemtic Name: [2-(hydroxymethyl)-6-oxidanyl-5-[2-(7-phenylheptanoyloxy)tetradecanoylamino]-3-sulfooxy-oxan-4-yl] 7-phenylheptanoate Openeye Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(7-phenylheptanoyloxy)tetradecanoylamino]-5-sulfooxy-tetrahydropyran-4-yl] 7-phenylheptanoate CAS Name: 7-phenylheptanoic acid [2-hydroxy-6-(hydroxymethyl)-3-[[1-oxo-2-(1-oxo-7-phenylheptoxy)tetradecyl]amino]-5-sulfooxy-4-oxanyl] ester IUPAC Name: [2-hydroxy-6-(hydroxymethyl)-3-[2-(7-phenylheptanoyloxy)tetradecanoylamino]-5-sulfooxyoxan-4-yl] 7-phenylheptanoate Traditional Name: 7-phenylenanthic acid [2-hydroxy-6-methylol-3-[2-(7-phenylheptanoyloxy)tetradecanoylamino]-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C46H71NO12S MolecularWeight: 862.12044

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCC2=CC=CC=C2)OC(=O)CCCCCCC3=CC=CC=C3

Isomeric SMILES

CCCCCCCCCCCCC(C(=O)NC1C(C(C(OC1O)CO)OS(=O)(=O)O)OC(=O)CCCCCCC2=CC=CC=C2)OC(=O)CCCCCCC3=CC=CC=C3

InChI

InChI=1S/C46H71NO12S/c1-2-3-4-5-6-7-8-9-10-23-32-38(56-40(49)33-24-13-11-17-26-36-28-19-15-20-29-36)45(51)47-42-44(43(59-60(53,54)55)39(35-48)57-46(42)52)58-41(50)34-25-14-12-18-27-37-30-21-16-22-31-37/h15-16,19-22,28-31,38-39,42-44,46,48,52H,2-14,17-18,23-27,32-35H2,1H3,(H,47,51)(H,53,54,55)