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-oxidanylideneheptyl)-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-oxidanylideneheptyl)-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-oxoheptyl)-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-oxoheptyl)-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-oxoheptyl)-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-ketoheptyl)-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid Formula: C56H97ClN12O18 MolecularWeight: 1261.89198

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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)CCCCC)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)CCCCC)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C56H97ClN12O18/c1-5-8-10-11-12-13-14-15-17-21-34(72)29-42(74)61-40-31-87-56(86)44(41(73)30-57)68-54(83)45(46(75)55(84)85)69-47(76)35(7-3)62-53(82)43(32(4)70)67-50(79)38(24-27-60)64-48(77)36(22-18-19-25-58)63-51(80)39(28-33(71)20-16-9-6-2)66-49(78)37(23-26-59)65-52(40)81/h7,32,34,36-41,43-46,70,72-73,75H,5-6,8-31,58-60H2,1-4H3,(H,61,74)(H,62,82)(H,63,80)(H,64,77)(H,65,81)(H,66,78)(H,67,79)(H,68,83)(H,69,76)(H,84,85)/b35-7+/t32-,34-,36-,37+,38-,39-,40-,41+,43-,44-,45-,46?/m0/s1