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

Systemtic Name: [3-[(3,4-didecoxyphenyl)carbonylamino]-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] 3,4-didecoxybenzoate Openeye Name: [3-[(3,4-didecoxybenzoyl)amino]-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] 3,4-didecoxybenzoate CAS Name: 3,4-didecoxybenzoic acid [3-[[(3,4-didecoxyphenyl)-oxomethyl]amino]-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: [3-[(3,4-didecoxybenzoyl)amino]-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] 3,4-didecoxybenzoate Traditional Name: 3,4-didecoxybenzoic acid [3-[(3,4-didecoxybenzoyl)amino]-2-methoxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl] ester Formula: C61H103NO17S2 MolecularWeight: 1186.59702

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C61H103NO17S2/c1-6-10-14-18-22-26-30-34-42-72-51-40-38-49(46-53(51)74-44-36-32-28-24-20-16-12-8-3)59(63)62-56-58(57(79-81(68,69)70)55(77-61(56)71-5)48-76-80(65,66)67)78-60(64)50-39-41-52(73-43-35-31-27-23-19-15-11-7-2)54(47-50)75-45-37-33-29-25-21-17-13-9-4/h38-41,46-47,55-58,61H,6-37,42-45,48H2,1-5H3,(H,62,63)(H,65,66,67)(H,68,69,70)