2-[(3s,6s,9e,12s,15s,18s,21s,24r,27s)-3-[(1s)-2-chloro-1-hydroxyethyl]-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]-21-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-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

C₇₅H₁₂₂ClN₁₃O₃₂

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)NCC(=O)OC)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/C75H122ClN13O32/c1-14-16-17-18-19-20-21-22-23-26-42(91)33-51(94)81-48-37-115-66(107)54(49(92)35-76)88-64(104)55(56(96)65(105)106)89-57(97)43(15-2)82-63(103)53(41(3)90)87-60(100)46(29-32-79-72(113)121-40-118-69(110)75(10,11)12)84-58(98)44(27-24-25-30-77-70(111)119-38-116-67(108)73(4,5)6)83-61(101)47(34-50(93)80-36-52(95)114-13)86-59(99)45(85-62(48)102)28-31-78-71(112)120-39-117-68(109)74(7,8)9/h15,41-42,44-49,53-56,90-92,96H,14,16-40H2,1-13H3,(H,77,111)(H,78,112)(H,79,113)(H,80,93)(H,81,94)(H,82,103)(H,83,101)(H,84,98)(H,85,102)(H,86,99)(H,87,100)(H,88,104)(H,89,97)(H,105,106)/b43-15+/t41-,42-,44-,45+,46-,47-,48-,49+,53-,54-,55-,56?/m0/s1

InChIKey

QXMKSKFFKCHRNN-JZHPEFTOSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-3-[(1S)-2-chloro-1-hydroxyethyl]-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]-21-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-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 16134029