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-(cyclobutylamino)-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

C₅₅H₉₄ClN₁₃O₁₈

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)NC2CCC2)O)[C@@H](CCl)O)O

InChI

InChI=1S/C55H94ClN13O18/c1-4-6-7-8-9-10-11-12-13-19-32(71)26-40(73)61-38-29-87-55(86)43(39(72)28-56)68-53(84)44(45(76)54(85)60-31-17-16-18-31)69-46(77)33(5-2)62-52(83)42(30(3)70)67-49(80)36(22-25-59)64-47(78)34(20-14-15-23-57)63-50(81)37(27-41(74)75)66-48(79)35(21-24-58)65-51(38)82/h5,30-32,34-39,42-45,70-72,76H,4,6-29,57-59H2,1-3H3,(H,60,85)(H,61,73)(H,62,83)(H,63,81)(H,64,78)(H,65,82)(H,66,79)(H,67,80)(H,68,84)(H,69,77)(H,74,75)/b33-5+/t30-,32-,34-,35+,36-,37-,38-,39+,42-,43-,44-,45?/m0/s1

InChIKey

VFMVYCVPQBIXTG-ZPQFZUNRSA-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-(cyclobutylamino)-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 6475914