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

C₇₂H₁₁₆ClN₁₃O₃₂

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)NCC(=O)OC)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/C72H116ClN13O32/c1-11-13-14-15-16-17-18-19-20-23-42(88)30-51(91)78-48-34-112-69(107)54(49(89)32-73)85-64(101)55(56(93)65(102)103)86-57(94)43(12-2)79-63(100)53(41(9)87)84-60(97)46(26-29-76-72(110)118-37-115-68(106)40(7)8)81-58(95)44(24-21-22-27-74-70(108)116-35-113-66(104)38(3)4)80-61(98)47(31-50(90)77-33-52(92)111-10)83-59(96)45(82-62(48)99)25-28-75-71(109)117-36-114-67(105)39(5)6/h12,38-42,44-49,53-56,87-89,93H,11,13-37H2,1-10H3,(H,74,108)(H,75,109)(H,76,110)(H,77,90)(H,78,91)(H,79,100)(H,80,98)(H,81,95)(H,82,99)(H,83,96)(H,84,97)(H,85,101)(H,86,94)(H,102,103)/b43-12+/t41-,42-,44-,45+,46-,47-,48-,49+,53-,54-,55-,56?/m0/s1

InChIKey

CCDNJYVMJOWHAO-CPPHPMNKSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3S)-3-hydroxytetradecanoyl]amino]-21-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-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 16134028