2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-[4-(acetyloxymethoxycarbonylamino)butyl]-15,24-bis(2-azanylethyl)-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-[[(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-(acetyloxymethoxycarbonylamino)butyl]-15,24-bis(2-azanylethyl)-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-[[(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-(acetoxymethoxycarbonylamino)butyl]-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-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-[[acetyloxymethoxy(oxo)methyl]amino]butyl]-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-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-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-(acetyloxymethoxycarbonylamino)butyl]-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-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-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-(acetoxymethoxycarbonylamino)butyl]-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-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: C55H91ClN12O23 MolecularWeight: 1323.83064

Click to see the large picture

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)O)CCCCNC(=O)OCOC(=O)C)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)O)CCCCNC(=O)OCOC(=O)C)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C55H91ClN12O23/c1-5-7-8-9-10-11-12-13-14-17-31(71)24-39(73)60-37-27-89-54(87)42(38(72)26-56)67-52(84)43(44(76)53(85)86)68-45(77)32(6-2)61-51(83)41(29(3)69)66-48(80)35(20-22-58)63-46(78)33(18-15-16-23-59-55(88)91-28-90-30(4)70)62-49(81)36(25-40(74)75)65-47(79)34(19-21-57)64-50(37)82/h6,29,31,33-38,41-44,69,71-72,76H,5,7-28,57-58H2,1-4H3,(H,59,88)(H,60,73)(H,61,83)(H,62,81)(H,63,78)(H,64,82)(H,65,79)(H,66,80)(H,67,84)(H,68,77)(H,74,75)(H,85,86)/b32-6+/t29-,31-,33-,34+,35-,36-,37-,38+,41-,42-,43-,44?/m0/s1