2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-3-[(1s)-2-chloro-1-hydroxyethyl]-21-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-18-[4-(2,2-dimethylpropanoyloxymethoxycarbonylamino)butyl]-15,24-bis[2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)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-6-yl]-2-hydroxyacetic acid

Structural Information

Molecular Formula

C₇₆H₁₂₇ClN₁₄O₃₀

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)CCNC(=O)OCOC(=O)C(C)(C)C)CC(=O)NCCN(C)C)CCCCNC(=O)OCOC(=O)C(C)(C)C)CCNC(=O)OCOC(=O)C(C)(C)C)[C@H](C)O)C(C(=O)O)O)[C@@H](CCl)O)O

InChI

InChI=1S/C76H127ClN14O30/c1-15-17-18-19-20-21-22-23-24-27-44(93)36-53(96)82-50-39-115-67(108)55(51(94)38-77)89-65(105)56(57(97)66(106)107)90-58(98)45(16-2)83-64(104)54(43(3)92)88-61(101)48(30-33-81-73(114)121-42-118-70(111)76(10,11)12)85-59(99)46(28-25-26-31-79-71(112)119-40-116-68(109)74(4,5)6)84-62(102)49(37-52(95)78-34-35-91(13)14)87-60(100)47(86-63(50)103)29-32-80-72(113)120-41-117-69(110)75(7,8)9/h16,43-44,46-51,54-57,92-94,97H,15,17-42H2,1-14H3,(H,78,95)(H,79,112)(H,80,113)(H,81,114)(H,82,96)(H,83,104)(H,84,102)(H,85,99)(H,86,103)(H,87,100)(H,88,101)(H,89,105)(H,90,98)(H,106,107)/b45-16+/t43-,44-,46-,47+,48-,49-,50-,51+,54-,55-,56-,57?/m0/s1

InChIKey

DIGKVAOEWWGBHO-KBGLPVLHSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-3-[(1S)-2-chloro-1-hydroxyethyl]-21-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-18-[4-(2,2-dimethylpropanoyloxymethoxycarbonylamino)butyl]-15,24-bis[2-(2,2-dimethylpropanoyloxymethoxycarbonylamino)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-6-yl]-2-hydroxyacetic acid

Related CIDs

• CID 6481164