(2S)-2-[[(6S,9S,12S)-12-[[(2R)-2-azanyl-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-propanoyl]amino]-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetrakis(oxidanylidene)-6-(phenylmethyl)-1,4,7,10-tetrazacyclotetradec-3-yl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(6S,9S,12S)-12-[[(2R)-2-azanyl-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanyl-propanoyl]amino]-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetrakis(oxidanylidene)-6-(phenylmethyl)-1,4,7,10-tetrazacyclotetradec-3-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(6S,9S,12S)-12-[[(2R)-2-amino-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanyl-propanoyl]amino]-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[(6S,9S,12S)-12-[[(2R)-2-amino-1-oxo-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]thio]propyl]amino]-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraoxo-6-(phenylmethyl)-1,4,7,10-tetrazacyclotetradec-3-yl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(6S,9S,12S)-12-[[(2R)-2-amino-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoyl]amino]-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraoxo-1,4,7,10-tetrazacyclotetradecane-3-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(6S,9S,12S)-12-[[(2R)-2-amino-3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]thio]propanoyl]amino]-6-benzyl-9-(1H-indol-3-ylmethyl)-5,8,11,14-tetraketo-1,4,7,10-tetrazacyclotetradecane-3-carbonyl]amino]-4-methyl-valeric acid Formula: C42H56N8O13S MolecularWeight: 913.00484

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)C1CNC(=O)CC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)NC(=O)C(CSC5C(C(C(C(O5)CO)O)O)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)C1CNC(=O)C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CS[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)N

InChI

InChI=1S/C42H56N8O13S/c1-20(2)12-29(41(61)62)49-40(60)30-17-45-32(52)15-28(46-36(56)24(43)19-64-42-35(55)34(54)33(53)31(18-51)63-42)39(59)48-27(14-22-16-44-25-11-7-6-10-23(22)25)38(58)47-26(37(57)50-30)13-21-8-4-3-5-9-21/h3-11,16,20,24,26-31,33-35,42,44,51,53-55H,12-15,17-19,43H2,1-2H3,(H,45,52)(H,46,56)(H,47,58)(H,48,59)(H,49,60)(H,50,57)(H,61,62)/t24-,26-,27-,28-,29-,30?,31+,33-,34-,35+,42-/m0/s1