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

C₇₂H₁₁₆ClN₁₃O₃₀

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)NC2CC2)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/C72H116ClN13O30/c1-10-12-13-14-15-16-17-18-19-22-43(88)31-51(90)78-49-34-110-69(106)54(50(89)33-73)85-64(100)55(56(92)65(101)102)86-57(93)44(11-2)79-63(99)53(41(9)87)84-60(96)47(27-30-76-72(109)116-37-113-68(105)40(7)8)81-58(94)45(23-20-21-28-74-70(107)114-35-111-66(103)38(3)4)80-61(97)48(32-52(91)77-42-24-25-42)83-59(95)46(82-62(49)98)26-29-75-71(108)115-36-112-67(104)39(5)6/h11,38-43,45-50,53-56,87-89,92H,10,12-37H2,1-9H3,(H,74,107)(H,75,108)(H,76,109)(H,77,91)(H,78,90)(H,79,99)(H,80,97)(H,81,94)(H,82,98)(H,83,95)(H,84,96)(H,85,100)(H,86,93)(H,101,102)/b44-11+/t41-,43-,45-,46+,47-,48-,49-,50+,53-,54-,55-,56?/m0/s1

InChIKey

HAQGHOPWNWQEFX-SJIIEMPYSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-3-[(1S)-2-chloro-1-hydroxyethyl]-21-[2-(cyclopropylamino)-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 6481160