(2S)-[(3S,6S,9Z,12S,15S,18S,21R,24R,27S)-18,21-Bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-{3-[(diaminomethylene)amino]propyl}-9-ethylidene-27-{[(3S)-3-hydroxydodecanoyl]amino}-24- (hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid

More details:

• Systematic name

  (2S)-[(3S,6S,9Z,12S,15S,18S,21R,24R,27S)-18,21-Bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-{3-[(diaminomethylene)amino]propyl}-9-ethylidene-27-{[(3S)-3-hydroxydodecanoyl]amino}-24- (hydroxymethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,7,10,13,16,19,22,25-octaazacyclooctacosan-6-yl](hydroxy)acetic acid

• SMILES

  CCCCCCCCC[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)CO)CCN)CCN)CCCN=C(N)N)Cc2ccccc2)[C@@H](C(=O)O)O)[C@@H](CCl)O)O

• Std. InChi

  InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-9-13-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-43(74)31(4-2)61-47(78)35(24-29-15-11-10-12-16-29)65-44(75)32(18-14-23-59-53(57)58)62-45(76)33(19-21-55)63-46(77)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h4,10-12,15-16,30,32-38,40-42,69-71,73H,3,5-9,13-14,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,76)(H,63,77)(H,64,79)(H,65,75)(H,66,80)(H,67,81)(H,68,74)(H,82,83)(H4,57,58,59)/b31-4-/t30-,32-,33-,34+,35-,36+,37-,38+,40-,41-,42-/m0/s1

• Std. InChIKey

  ZQVJBRJGDVZANE-MXDMHAPNSA-N

• Cite this record

  CSID:10140090, http://www.chemspider.com/Chemical-Structure.10140090.html (accessed 08:54, Jul 8, 2024)