2,4-bis[(E)-2,2-bis(hydroxymethyl)-1,22-bis(oxidanyl)-22-oxidanylidene-docos-13-en-11-yl]benzene-1,3-dicarboxylic acid

Systemtic Name: 2,4-bis[(E)-2,2-bis(hydroxymethyl)-1,22-bis(oxidanyl)-22-oxidanylidene-docos-13-en-11-yl]benzene-1,3-dicarboxylic acid Openeye Name: 2,4-bis[(E)-12-hydroxy-1-[10-hydroxy-9,9-bis(hydroxymethyl)decyl]-12-oxo-dodec-3-enyl]benzene-1,3-dicarboxylic acid CAS Name: 2,4-bis[(E)-1,22-dihydroxy-2,2-bis(hydroxymethyl)-22-oxodocos-13-en-11-yl]benzene-1,3-dicarboxylic acid IUPAC Name: 2,4-bis[(E)-1,22-dihydroxy-2,2-bis(hydroxymethyl)-22-oxodocos-13-en-11-yl]benzene-1,3-dicarboxylic acid Traditional Name: 2,4-bis[(E)-12-hydroxy-1-(10-hydroxy-9,9-dimethylol-decyl)-12-keto-dodec-3-enyl]isophthalic acid Formula: C56H94O14 MolecularWeight: 991.33716

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C(=C1C(CCCCCCCCC(CO)(CO)CO)CC=CCCCCCCCC(=O)O)C(=O)O)C(CCCCCCCCC(CO)(CO)CO)CC=CCCCCCCCC(=O)O)C(=O)O

Isomeric SMILES

C1=CC(=C(C(=C1C(CCCCCCCCC(CO)(CO)CO)C/C=C/CCCCCCCC(=O)O)C(=O)O)C(CCCCCCCCC(CO)(CO)CO)C/C=C/CCCCCCCC(=O)O)C(=O)O

InChI

InChI=1S/C56H94O14/c57-39-55(40-58,41-59)37-27-19-11-9-14-22-30-45(29-21-13-5-1-3-7-17-25-33-49(63)64)47-35-36-48(53(67)68)51(52(47)54(69)70)46(31-23-15-6-2-4-8-18-26-34-50(65)66)32-24-16-10-12-20-28-38-56(42-60,43-61)44-62/h13,15,21,23,35-36,45-46,57-62H,1-12,14,16-20,22,24-34,37-44H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)/b21-13+,23-15+