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-oxidanylidenepropyl)-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-oxidanylidenepropyl)-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)-21-acetonyl-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-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-oxopropyl)-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-oxopropyl)-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)-21-acetonyl-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-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid Formula: C52H89ClN12O18 MolecularWeight: 1205.78566

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

InChI

InChI=1S/C52H89ClN12O18/c1-5-7-8-9-10-11-12-13-14-17-30(68)25-38(70)57-36-27-83-52(82)40(37(69)26-53)64-50(79)41(42(71)51(80)81)65-43(72)31(6-2)58-49(78)39(29(4)67)63-46(75)34(20-23-56)60-44(73)32(18-15-16-21-54)59-47(76)35(24-28(3)66)62-45(74)33(19-22-55)61-48(36)77/h6,29-30,32-37,39-42,67-69,71H,5,7-27,54-56H2,1-4H3,(H,57,70)(H,58,78)(H,59,76)(H,60,73)(H,61,77)(H,62,74)(H,63,75)(H,64,79)(H,65,72)(H,80,81)/b31-6+/t29-,30-,32-,33+,34-,35-,36-,37+,39-,40-,41-,42?/m0/s1