(2S,3S,4R)-4-[(2E,4R,6E,8E,10S,11R,12S)-2,4,6,8,10,12-hexamethyl-11-oxidanyl-5-oxidanylidene-docosa-2,6,8-trienoyl]sulfanyl-2,3,5-tris(oxidanyl)pentanoic acid

Systemtic Name: (2S,3S,4R)-4-[(2E,4R,6E,8E,10S,11R,12S)-2,4,6,8,10,12-hexamethyl-11-oxidanyl-5-oxidanylidene-docosa-2,6,8-trienoyl]sulfanyl-2,3,5-tris(oxidanyl)pentanoic acid Openeye Name: (2S,3S,4R)-2,3,5-trihydroxy-4-[(2E,4R,6E,8E,10S,11R,12S)-11-hydroxy-2,4,6,8,10,12-hexamethyl-5-oxo-docosa-2,6,8-trienoyl]sulfanyl-pentanoic acid CAS Name: (2S,3S,4R)-2,3,5-trihydroxy-4-[[(2E,4R,6E,8E,10S,11R,12S)-11-hydroxy-2,4,6,8,10,12-hexamethyl-1,5-dioxodocosa-2,6,8-trienyl]thio]pentanoic acid IUPAC Name: (2S,3S,4R)-2,3,5-trihydroxy-4-[(2E,4R,6E,8E,10S,11R,12S)-11-hydroxy-2,4,6,8,10,12-hexamethyl-5-oxodocosa-2,6,8-trienoyl]sulfanylpentanoic acid Traditional Name: (2S,3S,4R)-2,3,5-trihydroxy-4-[[(2E,4R,6E,8E,10S,11R,12S)-11-hydroxy-5-keto-2,4,6,8,10,12-hexamethyl-docosa-2,6,8-trienoyl]thio]valeric acid Formula: C33H56O8S MolecularWeight: 612.85794

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(C)C(C(C)C=C(C)C=C(C)C(=O)C(C)C=C(C)C(=O)SC(CO)C(C(C(=O)O)O)O)O

Isomeric SMILES

CCCCCCCCCC[C@H](C)[C@H]([C@@H](C)/C=C(\C)/C=C(\C)/C(=O)[C@H](C)/C=C(\C)/C(=O)S[C@H](CO)[C@H]([C@@H](C(=O)O)O)O)O

InChI

InChI=1S/C33H56O8S/c1-8-9-10-11-12-13-14-15-16-22(3)28(35)23(4)17-21(2)18-24(5)29(36)25(6)19-26(7)33(41)42-27(20-34)30(37)31(38)32(39)40/h17-19,22-23,25,27-28,30-31,34-35,37-38H,8-16,20H2,1-7H3,(H,39,40)/b21-17+,24-18+,26-19+/t22-,23-,25+,27+,28+,30+,31-/m0/s1