(3S,6R,11R,14S)-6-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2,5,13-tris(oxidanylidene)-8,9-dithia-1,4,12-triazabicyclo[12.4.0]octadecane-11-carboxylic acid

Systemtic Name: (3S,6R,11R,14S)-6-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2,5,13-tris(oxidanylidene)-8,9-dithia-1,4,12-triazabicyclo[12.4.0]octadecane-11-carboxylic acid Openeye Name: (3S,6R,11R,14S)-6-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.4.0]octadecane-11-carboxylic acid CAS Name: (3S,6R,11R,14S)-6-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.4.0]octadecane-11-carboxylic acid IUPAC Name: (3S,6R,11R,14S)-6-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2,5,13-trioxo-8,9-dithia-1,4,12-triazabicyclo[12.4.0]octadecane-11-carboxylic acid Traditional Name: (3S,6R,11R,14S)-6-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2,5,13-triketo-3-methyl-8,9-dithia-1,4,12-triazabicyclo[12.4.0]octadecane-11-carboxylic acid Formula: C26H35N5O8S2 MolecularWeight: 609.7148

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)N2CCCCC2C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C)C(=O)O

Isomeric SMILES

C[C@H]1C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C)C(=O)O

InChI

InChI=1S/C26H35N5O8S2/c1-14-25(37)31-10-4-3-5-21(31)24(36)30-20(26(38)39)13-41-40-12-19(23(35)27-14)29-22(34)18(28-15(2)32)11-16-6-8-17(33)9-7-16/h6-9,14,18-21,33H,3-5,10-13H2,1-2H3,(H,27,35)(H,28,32)(H,29,34)(H,30,36)(H,38,39)/t14-,18-,19-,20-,21-/m0/s1