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

Systemtic Name: [5-[(3,4-didecoxyphenyl)carbonylamino]-2-(hydroxymethyl)-6-methoxy-3-sulfooxy-oxan-4-yl] 3,4-didecoxybenzoate Openeye Name: [5-[(3,4-didecoxybenzoyl)amino]-2-(hydroxymethyl)-6-methoxy-3-sulfooxy-tetrahydropyran-4-yl] 3,4-didecoxybenzoate CAS Name: 3,4-didecoxybenzoic acid [5-[[(3,4-didecoxyphenyl)-oxomethyl]amino]-2-(hydroxymethyl)-6-methoxy-3-sulfooxy-4-oxanyl] ester IUPAC Name: [5-[(3,4-didecoxybenzoyl)amino]-2-(hydroxymethyl)-6-methoxy-3-sulfooxyoxan-4-yl] 3,4-didecoxybenzoate Traditional Name: 3,4-didecoxybenzoic acid [3-[(3,4-didecoxybenzoyl)amino]-2-methoxy-6-methylol-5-sulfoxy-tetrahydropyran-4-yl] ester Formula: C61H103NO14S MolecularWeight: 1106.53382

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCOC1=C(C=C(C=C1)C(=O)NC2C(C(C(OC2OC)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(OC2OC)CO)OS(=O)(=O)O)OC(=O)C3=CC(=C(C=C3)OCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC

InChI

InChI=1S/C61H103NO14S/c1-6-10-14-18-22-26-30-34-42-70-51-40-38-49(46-53(51)72-44-36-32-28-24-20-16-12-8-3)59(64)62-56-58(57(76-77(66,67)68)55(48-63)74-61(56)69-5)75-60(65)50-39-41-52(71-43-35-31-27-23-19-15-11-7-2)54(47-50)73-45-37-33-29-25-21-17-13-9-4/h38-41,46-47,55-58,61,63H,6-37,42-45,48H2,1-5H3,(H,62,64)(H,66,67,68)