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

Systemtic Name: (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-[4-(2-azanylethanoylamino)butyl]-15,24-bis[2-(2-azanylethanoylamino)ethyl]-21-(carboxymethyl)-3-[(1S)-2-chloranyl-1-oxidanyl-ethyl]-9-ethylidene-12-[(1S)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-27-[[(3R)-3-oxidanyltetradecanoyl]amino]-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-oxidanyl-ethanoic acid Openeye Name: (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-[4-[(2-aminoacetyl)amino]butyl]-15,24-bis[2-[(2-aminoacetyl)amino]ethyl]-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-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: (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-[4-[(2-amino-1-oxoethyl)amino]butyl]-15,24-bis[2-[(2-amino-1-oxoethyl)amino]ethyl]-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-1-oxotetradecyl]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-hydroxyacetic acid IUPAC Name: (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-[4-[(2-aminoacetyl)amino]butyl]-15,24-bis[2-[(2-aminoacetyl)amino]ethyl]-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-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-hydroxyacetic acid Traditional Name: (2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-18-[4-(glycylamino)butyl]-15,24-bis[2-(glycylamino)ethyl]-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-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: C57H96ClN15O22 MolecularWeight: 1378.91244

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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)CCNC(=O)CN)CC(=O)O)CCCCNC(=O)CN)CCNC(=O)CN)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)CCNC(=O)CN)CC(=O)O)CCCCNC(=O)CN)CCNC(=O)CN)[C@H](C)O)[C@@H](C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C57H96ClN15O22/c1-4-6-7-8-9-10-11-12-13-16-31(75)23-39(77)65-37-29-95-57(94)45(38(76)25-58)72-55(91)46(47(83)56(92)93)73-48(84)32(5-2)66-54(90)44(30(3)74)71-51(87)35(19-22-64-42(80)28-61)68-49(85)33(17-14-15-20-62-40(78)26-59)67-52(88)36(24-43(81)82)70-50(86)34(69-53(37)89)18-21-63-41(79)27-60/h5,30-31,33-38,44-47,74-76,83H,4,6-29,59-61H2,1-3H3,(H,62,78)(H,63,79)(H,64,80)(H,65,77)(H,66,90)(H,67,88)(H,68,85)(H,69,89)(H,70,86)(H,71,87)(H,72,91)(H,73,84)(H,81,82)(H,92,93)/b32-5-/t30-,31+,33-,34+,35-,36-,37-,38+,44-,45-,46-,47-/m0/s1