2-[(3s,6r,9z,12r,15s,18s,21r,24s,27s)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1s)-2-chloro-1-hydroxy-ethyl]-15-(3-guanidinopropyl)-24-(hydroxymethyl)-27-(3-hydroxyundecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-9-propylidene-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxy-acetic acid

Structural Information

Molecular Formula

C₅₃H₈₅ClN₁₄O₁₇

SMILES

CCCCCCCCC(CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@H](NC(=O)/C(=C/CC)/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)CC2=CC=CC=C2)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C53H85ClN14O17/c1-3-5-6-7-8-12-17-30(70)25-39(72)60-37-28-85-52(84)40(38(71)26-54)67-50(81)41(42(73)51(82)83)68-46(77)31(14-4-2)61-47(78)35(24-29-15-10-9-11-16-29)65-43(74)32(18-13-23-59-53(57)58)62-44(75)33(19-21-55)63-45(76)34(20-22-56)64-48(79)36(27-69)66-49(37)80/h9-11,14-16,30,32-38,40-42,69-71,73H,3-8,12-13,17-28,55-56H2,1-2H3,(H,60,72)(H,61,78)(H,62,75)(H,63,76)(H,64,79)(H,65,74)(H,66,80)(H,67,81)(H,68,77)(H,82,83)(H4,57,58,59)/b31-14-/t30?,32-,33-,34+,35+,36-,37-,38+,40-,41+,42?/m0/s1

InChIKey

YMFYPHGOLKNWQN-WOKRHBIDSA-N

Compound name

2-[(3S,6R,9Z,12R,15S,18S,21R,24S,27S)-18,21-bis(2-aminoethyl)-12-benzyl-3-[(1S)-2-chloro-1-hydroxyethyl]-15-[3-(diaminomethylideneamino)propyl]-24-(hydroxymethyl)-27-(3-hydroxyundecanoylamino)-2,5,8,11,14,17,20,23,26-nonaoxo-9-propylidene-1-oxa-4,7,10,13,16,19,22,25-octazacyclooctacos-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6475499