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

Systemtic Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-azanylbutyl)-15,24-bis(2-azanylethyl)-3-[(1S)-2-chloranyl-1-oxidanyl-ethyl]-9-ethylidene-12-[(1S)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-21-(2-oxidanylidenebutyl)-27-[[(3S)-3-oxidanyltetradecanoyl]amino]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-oxidanyl-ethanoic acid Openeye Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-(2-oxobutyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid CAS Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxy-1-oxotetradecyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-(2-oxobutyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid IUPAC Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-21-(2-oxobutyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid Traditional Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaketo-21-(2-ketobutyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid Formula: C53H91ClN12O18 MolecularWeight: 1219.81224

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC(CC(=O)NC1COC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC(=O)CC)CCCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O

Isomeric SMILES

CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)CC)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C53H91ClN12O18/c1-5-8-9-10-11-12-13-14-15-18-31(69)26-39(71)58-37-28-84-53(83)41(38(70)27-54)65-51(80)42(43(72)52(81)82)66-44(73)32(7-3)59-50(79)40(29(4)67)64-47(76)35(21-24-57)61-45(74)33(19-16-17-22-55)60-48(77)36(25-30(68)6-2)63-46(75)34(20-23-56)62-49(37)78/h7,29,31,33-38,40-43,67,69-70,72H,5-6,8-28,55-57H2,1-4H3,(H,58,71)(H,59,79)(H,60,77)(H,61,74)(H,62,78)(H,63,75)(H,64,76)(H,65,80)(H,66,73)(H,81,82)/b32-7+/t29-,31-,33-,34+,35-,36-,37-,38+,40-,41-,42-,43?/m0/s1