(3S)-3-azanyl-4-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentakis(oxidanylidene)-3-(phenylmethyl)-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-azanyl-4-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentakis(oxidanylidene)-3-(phenylmethyl)-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-amino-4-[[(1S)-2-[[(1S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]carbamoyl]-2-methyl-propyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-amino-4-[[(2S)-3-hydroxy-1-[[(2S)-1-[[(3S,6S,9S,12S,15R)-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-3-(phenylmethyl)-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-amino-4-[[(1S)-2-[[(1S)-1-[[(3S,6S,9S,12S,15R)-3-benzyl-6-(4-hydroxybenzyl)-2,5,8,11,14-pentaketo-12-methyl-9-methylol-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]carbamoyl]-2-methyl-propyl]amino]-2-keto-1-methylol-ethyl]amino]-4-keto-butyric acid Formula: C39H52N8O13S MolecularWeight: 872.94098

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)SCC(C(=O)N1)NC(=O)C(C(C)C)NC(=O)C(CO)NC(=O)C(CC(=O)O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CO

Isomeric SMILES

C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)SC[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)N)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CO

InChI

InChI=1S/C39H52N8O13S/c1-19(2)31(47-36(57)28(17-49)45-33(54)24(40)15-30(51)52)38(59)46-29-18-61-39(60)26(14-21-7-5-4-6-8-21)43-34(55)25(13-22-9-11-23(50)12-10-22)42-35(56)27(16-48)44-32(53)20(3)41-37(29)58/h4-12,19-20,24-29,31,48-50H,13-18,40H2,1-3H3,(H,41,58)(H,42,56)(H,43,55)(H,44,53)(H,45,54)(H,46,59)(H,47,57)(H,51,52)/t20-,24-,25-,26-,27-,28-,29-,31-/m0/s1