2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1s)-2-chloro-1-hydroxy-ethyl]-6-[2-(ethylamino)-1-hydroxy-2-oxo-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-21-yl]acetic acid

Structural Information

Molecular Formula

C₅₃H₉₂ClN₁₃O₁₈

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)CCCCN)CCN)[C@H](C)O)C(C(=O)NCC)O)[C@@H](CCl)O)O

InChI

InChI=1S/C53H92ClN13O18/c1-5-8-9-10-11-12-13-14-15-18-30(69)25-38(71)59-36-28-85-53(84)41(37(70)27-54)66-51(82)42(43(74)52(83)58-7-3)67-44(75)31(6-2)60-50(81)40(29(4)68)65-47(78)34(21-24-57)62-45(76)32(19-16-17-22-55)61-48(79)35(26-39(72)73)64-46(77)33(20-23-56)63-49(36)80/h6,29-30,32-37,40-43,68-70,74H,5,7-28,55-57H2,1-4H3,(H,58,83)(H,59,71)(H,60,81)(H,61,79)(H,62,76)(H,63,80)(H,64,77)(H,65,78)(H,66,82)(H,67,75)(H,72,73)/b31-6+/t29-,30-,32-,33+,34-,35-,36-,37+,40-,41-,42-,43?/m0/s1

InChIKey

RIHQLJLEVCGOSX-STXZXPHZSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-6-[2-(ethylamino)-1-hydroxy-2-oxoethyl]-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-21-yl]acetic acid

Related CIDs

• CID 6475910