(2S)-2-[(2S,5S,11R,14S,17S,20S,23S,26Z)-17-(4-azanylbutyl)-11,20-bis(2-azanylethyl)-14-(carboxymethyl)-5-[(1S)-2-chloranyl-1-oxidanyl-ethyl]-26-ethylidene-8-(hydroxymethyl)-23-[(1S)-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27-nonakis(oxidanylidene)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-oxidanyl-ethanoic acid

Systemtic Name: (2S)-2-[(2S,5S,11R,14S,17S,20S,23S,26Z)-17-(4-azanylbutyl)-11,20-bis(2-azanylethyl)-14-(carboxymethyl)-5-[(1S)-2-chloranyl-1-oxidanyl-ethyl]-26-ethylidene-8-(hydroxymethyl)-23-[(1S)-1-oxidanylethyl]-3,6,9,12,15,18,21,24,27-nonakis(oxidanylidene)-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-oxidanyl-ethanoic acid Openeye Name: (2S)-2-[(2S,5S,11R,14S,17S,20S,23S,26Z)-17-(4-aminobutyl)-11,20-bis(2-aminoethyl)-14-(carboxymethyl)-5-[(1S)-2-chloro-1-hydroxy-ethyl]-26-ethylidene-23-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxy-acetic acid CAS Name: (2S)-2-[(2S,5S,11R,14S,17S,20S,23S,26Z)-17-(4-aminobutyl)-11,20-bis(2-aminoethyl)-14-(carboxymethyl)-5-[(1S)-2-chloro-1-hydroxyethyl]-26-ethylidene-23-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid IUPAC Name: (2S)-2-[(2S,5S,11R,14S,17S,20S,23S,26Z)-17-(4-aminobutyl)-11,20-bis(2-aminoethyl)-14-(carboxymethyl)-5-[(1S)-2-chloro-1-hydroxyethyl]-26-ethylidene-23-[(1S)-1-hydroxyethyl]-8-(hydroxymethyl)-3,6,9,12,15,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxyacetic acid Traditional Name: (2S)-2-[(2S,5S,11R,14S,17S,20S,23S,26Z)-17-(4-aminobutyl)-11,20-bis(2-aminoethyl)-14-(carboxymethyl)-5-[(1S)-2-chloro-1-hydroxy-ethyl]-26-ethylidene-23-[(1S)-1-hydroxyethyl]-3,6,9,12,15,18,21,24,27-nonaketo-8-methylol-1,4,7,10,13,16,19,22,25-nonazacycloheptacos-2-yl]-2-hydroxy-acetic acid Formula: C37H61ClN12O17 MolecularWeight: 981.40344

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Descriptors Computed from Structure

Canonical SMILES:

CC=C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CCN)CCCCN)CC(=O)O)CCN)CO)C(CCl)O)C(C(=O)O)O

Isomeric SMILES

C/C=C\1/C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@H](C)O)CCN)CCCCN)CC(=O)O)CCN)CO)[C@@H](CCl)O)[C@@H](C(=O)O)O

InChI

InChI=1S/C37H61ClN12O17/c1-3-16-28(57)50-26(27(56)37(66)67)36(65)49-25(22(53)13-38)35(64)47-21(14-51)33(62)45-18(7-10-40)30(59)46-20(12-23(54)55)32(61)43-17(6-4-5-9-39)29(58)44-19(8-11-41)31(60)48-24(15(2)52)34(63)42-16/h3,15,17-22,24-27,51-53,56H,4-14,39-41H2,1-2H3,(H,42,63)(H,43,61)(H,44,58)(H,45,62)(H,46,59)(H,47,64)(H,48,60)(H,49,65)(H,50,57)(H,54,55)(H,66,67)/b16-3-/t15-,17-,18+,19-,20-,21?,22+,24-,25-,26-,27-/m0/s1