2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-3-[(1s)-2-chloro-1-hydroxyethyl]-21-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-9-ethylidene-12-[(1s)-1-hydroxyethyl]-27-[[(3s)-3-hydroxytetradecanoyl]amino]-18-[4-(2-methylpropanoyloxymethoxycarbonylamino)butyl]-15,24-bis[2-(2-methylpropanoyloxymethoxycarbonylamino)ethyl]-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

C₇₃H₁₂₁ClN₁₄O₃₀

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

InChI

InChI=1S/C73H121ClN14O30/c1-12-14-15-16-17-18-19-20-21-24-44(90)33-53(93)79-50-36-112-70(108)55(51(91)35-74)86-65(102)56(57(94)66(103)104)87-58(95)45(13-2)80-64(101)54(43(9)89)85-61(98)48(27-30-78-73(111)118-39-115-69(107)42(7)8)82-59(96)46(25-22-23-28-76-71(109)116-37-113-67(105)40(3)4)81-62(99)49(34-52(92)75-31-32-88(10)11)84-60(97)47(83-63(50)100)26-29-77-72(110)117-38-114-68(106)41(5)6/h13,40-44,46-51,54-57,89-91,94H,12,14-39H2,1-11H3,(H,75,92)(H,76,109)(H,77,110)(H,78,111)(H,79,93)(H,80,101)(H,81,99)(H,82,96)(H,83,100)(H,84,97)(H,85,98)(H,86,102)(H,87,95)(H,103,104)/b45-13+/t43-,44-,46-,47+,48-,49-,50-,51+,54-,55-,56-,57?/m0/s1

InChIKey

LSNDPKMERMDCKL-MONUMAKSSA-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]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-18-[4-(2-methylpropanoyloxymethoxycarbonylamino)butyl]-15,24-bis[2-(2-methylpropanoyloxymethoxycarbonylamino)ethyl]-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 6481163