(2S)-2-[(3S,6S,9Z,12S,15S,18S,21S,24R,27S)-18-(4-azanylbutyl)-15-(2-azanylethyl)-21-(carboxymethyl)-3-[(1S)-2-chloranyl-1-oxidanyl-ethyl]-27-[[3-(3-dodecylphenyl)-3-oxidanyl-propanoyl]amino]-9-ethylidene-12-[(1S)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-24-[2-(phenylmethoxycarbonylamino)ethyl]-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-azanylbutyl)-15-(2-azanylethyl)-21-(carboxymethyl)-3-[(1S)-2-chloranyl-1-oxidanyl-ethyl]-27-[[3-(3-dodecylphenyl)-3-oxidanyl-propanoyl]amino]-9-ethylidene-12-[(1S)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-24-[2-(phenylmethoxycarbonylamino)ethyl]-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-aminobutyl)-15-(2-aminoethyl)-24-[2-(benzyloxycarbonylamino)ethyl]-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxy-ethyl]-27-[[3-(3-dodecylphenyl)-3-hydroxy-propanoyl]amino]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-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-aminobutyl)-15-(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[[3-(3-dodecylphenyl)-3-hydroxy-1-oxopropyl]amino]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-24-[2-(phenylmethoxycarbonylamino)ethyl]-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-aminobutyl)-15-(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-27-[[3-(3-dodecylphenyl)-3-hydroxypropanoyl]amino]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17,20,23,26-nonaoxo-24-[2-(phenylmethoxycarbonylamino)ethyl]-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)-18-(4-aminobutyl)-15-(2-aminoethyl)-24-[2-(benzyloxycarbonylamino)ethyl]-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[3-hydroxy-3-(3-laurylphenyl)propanoyl]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: C66H99ClN12O21 MolecularWeight: 1432.01306

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCC1=CC(=CC=C1)C(CC(=O)NC2COC(=O)C(NC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCNC(=O)OCC3=CC=CC=C3)CC(=O)O)CCCCN)CCN)C(C)O)C(C(=O)O)O)C(CCl)O)O

Isomeric SMILES

CCCCCCCCCCCCC1=CC(=CC=C1)C(CC(=O)N[C@H]2COC(=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](NC2=O)CCNC(=O)OCC3=CC=CC=C3)CC(=O)O)CCCCN)CCN)[C@H](C)O)[C@@H](C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C66H99ClN12O21/c1-4-6-7-8-9-10-11-12-13-15-21-39-24-20-25-41(32-39)48(81)34-50(83)71-47-37-99-65(97)53(49(82)35-67)78-63(94)54(55(86)64(95)96)79-56(87)42(5-2)72-62(93)52(38(3)80)77-59(90)44(27-30-69)74-57(88)43(26-18-19-29-68)73-60(91)46(33-51(84)85)76-58(89)45(75-61(47)92)28-31-70-66(98)100-36-40-22-16-14-17-23-40/h5,14,16-17,20,22-25,32,38,43-49,52-55,80-82,86H,4,6-13,15,18-19,21,26-31,33-37,68-69H2,1-3H3,(H,70,98)(H,71,83)(H,72,93)(H,73,91)(H,74,88)(H,75,92)(H,76,89)(H,77,90)(H,78,94)(H,79,87)(H,84,85)(H,95,96)/b42-5-/t38-,43-,44-,45+,46-,47-,48?,49+,52-,53-,54-,55-/m0/s1