[5-[(3,4-didecoxyphenyl)carbonylamino]-2-(hydroxymethyl)-6-oxidanyl-3-sulfooxy-oxan-4-yl] 3,4-didecoxybenzoate

Systemtic Name: [5-[(3,4-didecoxyphenyl)carbonylamino]-2-(hydroxymethyl)-6-oxidanyl-3-sulfooxy-oxan-4-yl] 3,4-didecoxybenzoate Openeye Name: [3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-4-yl] 3,4-didecoxybenzoate CAS Name: 3,4-didecoxybenzoic acid [3-[[(3,4-didecoxyphenyl)-oxomethyl]amino]-2-hydroxy-6-(hydroxymethyl)-5-sulfooxy-4-oxanyl] ester IUPAC Name: [3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-4-yl] 3,4-didecoxybenzoate Traditional Name: 3,4-didecoxybenzoic acid [3-[(3,4-didecoxybenzoyl)amino]-2-hydroxy-6-methylol-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C60H101NO14S MolecularWeight: 1092.50724

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)NC2C(C(C(OC2O)CO)OS(=O)(=O)O)OC(=O)C3=CC(=C(C=C3)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC

Isomeric SMILES

CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)NC2C(C(C(OC2O)CO)OS(=O)(=O)O)OC(=O)C3=CC(=C(C=C3)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC

InChI

InChI=1S/C60H101NO14S/c1-5-9-13-17-21-25-29-33-41-69-50-39-37-48(45-52(50)71-43-35-31-27-23-19-15-11-7-3)58(63)61-55-57(56(75-76(66,67)68)54(47-62)73-60(55)65)74-59(64)49-38-40-51(70-42-34-30-26-22-18-14-10-6-2)53(46-49)72-44-36-32-28-24-20-16-12-8-4/h37-40,45-46,54-57,60,62,65H,5-36,41-44,47H2,1-4H3,(H,61,63)(H,66,67,68)