2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-[(1s)-2-chloro-1-hydroxyethyl]-21-[2-[[(2s)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-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-6-yl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₅₈H₁₀₁ClN₁₆O₂₀

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)N[C@@H](CCCN=C(N)N)C(=O)OC)CCCCN)CCN)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C58H101ClN16O20/c1-5-7-8-9-10-11-12-13-14-18-32(77)27-41(79)67-39-30-95-57(93)44(40(78)29-59)74-54(89)45(46(81)55(90)91)75-47(82)33(6-2)68-53(88)43(31(3)76)73-50(85)36(22-25-62)70-48(83)34(19-15-16-23-60)69-51(86)38(72-49(84)35(21-24-61)71-52(39)87)28-42(80)66-37(56(92)94-4)20-17-26-65-58(63)64/h6,31-32,34-40,43-46,76-78,81H,5,7-30,60-62H2,1-4H3,(H,66,80)(H,67,79)(H,68,88)(H,69,86)(H,70,83)(H,71,87)(H,72,84)(H,73,85)(H,74,89)(H,75,82)(H,90,91)(H4,63,64,65)/b33-6+/t31-,32-,34-,35+,36-,37-,38-,39-,40+,43-,44-,45-,46?/m0/s1

InChIKey

LDVNUFXCJHIWQH-AJRYISFJSA-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]-21-[2-[[(2S)-5-(diaminomethylideneamino)-1-methoxy-1-oxopentan-2-yl]amino]-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-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6476124