2-tert-butyl-2-[hexadecanoyl-(3-oxidanylidene-2-tetradecyl-octadecanoyl)amino]-4,4-dimethyl-3-sulfanyl-pentanoic acid

Systemtic Name: 2-tert-butyl-2-[hexadecanoyl-(3-oxidanylidene-2-tetradecyl-octadecanoyl)amino]-4,4-dimethyl-3-sulfanyl-pentanoic acid Openeye Name: 2-tert-butyl-2-[hexadecanoyl-(3-oxo-2-tetradecyl-octadecanoyl)amino]-4,4-dimethyl-3-sulfanyl-pentanoic acid CAS Name: 2-tert-butyl-2-[(1,3-dioxo-2-tetradecyloctadecyl)-(1-oxohexadecyl)amino]-3-mercapto-4,4-dimethylpentanoic acid IUPAC Name: 2-tert-butyl-2-[hexadecanoyl-(3-oxo-2-tetradecyloctadecanoyl)amino]-4,4-dimethyl-3-sulfanylpentanoic acid Traditional Name: 2-tert-butyl-2-[hexadecanoyl-(3-keto-2-myristyl-octadecanoyl)amino]-3-mercapto-4,4-dimethyl-valeric acid Formula: C59H113NO5S MolecularWeight: 948.59722

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)N(C(=O)CCCCCCCCCCCCCCC)C(C(C(C)(C)C)S)(C(=O)O)C(C)(C)C

Isomeric SMILES

CCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCC)C(=O)N(C(=O)CCCCCCCCCCCCCCC)C(C(C(C)(C)C)S)(C(=O)O)C(C)(C)C

InChI

InChI=1S/C59H113NO5S/c1-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52(61)51(48-45-42-39-36-33-30-27-24-21-18-15-12-3)54(63)60(59(56(64)65,58(7,8)9)55(66)57(4,5)6)53(62)50-47-44-41-38-35-32-29-26-23-20-17-14-11-2/h51,55,66H,10-50H2,1-9H3,(H,64,65)