(5E,9E,14E)-11-[(2R)-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(carboxymethylamino)-3-oxidanylidene-propyl]sulfanyl-8,12-bis(oxidanyl)icosa-5,9,14-trienoic acid

Systemtic Name: (5E,9E,14E)-11-[(2R)-2-[[(2S)-2-azanyl-5-oxidanyl-5-oxidanylidene-pentanoyl]amino]-3-(carboxymethylamino)-3-oxidanylidene-propyl]sulfanyl-8,12-bis(oxidanyl)icosa-5,9,14-trienoic acid Openeye Name: (5E,9E,14E)-11-[(2R)-2-[[(2S)-2-amino-5-hydroxy-5-oxo-pentanoyl]amino]-3-(carboxymethylamino)-3-oxo-propyl]sulfanyl-8,12-dihydroxy-icosa-5,9,14-trienoic acid CAS Name: (5E,9E,14E)-11-[[(2R)-2-[[(2S)-2-amino-5-hydroxy-1,5-dioxopentyl]amino]-3-(carboxymethylamino)-3-oxopropyl]thio]-8,12-dihydroxyeicosa-5,9,14-trienoic acid IUPAC Name: (5E,9E,14E)-11-[(2R)-2-[[(2S)-2-amino-5-hydroxy-5-oxopentanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-8,12-dihydroxyicosa-5,9,14-trienoic acid Traditional Name: (5E,9E,14E)-11-[[(2R)-2-[[(2S)-2-amino-5-hydroxy-5-keto-pentanoyl]amino]-3-(carboxymethylamino)-3-keto-propyl]thio]-8,12-dihydroxy-eicosa-5,9,14-trienoic acid Formula: C30H49N3O10S MolecularWeight: 643.78916

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC=CCC(C(C=CC(CC=CCCCC(=O)O)O)SCC(C(=O)NCC(=O)O)NC(=O)C(CCC(=O)O)N)O

Isomeric SMILES

CCCCC/C=C/CC(C(/C=C/C(C/C=C/CCCC(=O)O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)O

InChI

InChI=1S/C30H49N3O10S/c1-2-3-4-5-6-10-13-24(35)25(17-15-21(34)12-9-7-8-11-14-26(36)37)44-20-23(30(43)32-19-28(40)41)33-29(42)22(31)16-18-27(38)39/h6-7,9-10,15,17,21-25,34-35H,2-5,8,11-14,16,18-20,31H2,1H3,(H,32,43)(H,33,42)(H,36,37)(H,38,39)(H,40,41)/b9-7+,10-6+,17-15+/t21?,22-,23-,24?,25?/m0/s1