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

C₆₉H₁₁₂ClN₁₃O₃₀

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)N)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/C69H112ClN13O30/c1-10-12-13-14-15-16-17-18-19-22-40(85)29-49(88)75-46-32-107-66(103)51(47(86)31-70)82-61(97)52(53(89)62(98)99)83-54(90)41(11-2)76-60(96)50(39(9)84)81-57(93)44(25-28-74-69(106)113-35-110-65(102)38(7)8)78-55(91)42(23-20-21-26-72-67(104)111-33-108-63(100)36(3)4)77-58(94)45(30-48(71)87)80-56(92)43(79-59(46)95)24-27-73-68(105)112-34-109-64(101)37(5)6/h11,36-40,42-47,50-53,84-86,89H,10,12-35H2,1-9H3,(H2,71,87)(H,72,104)(H,73,105)(H,74,106)(H,75,88)(H,76,96)(H,77,94)(H,78,91)(H,79,95)(H,80,92)(H,81,93)(H,82,97)(H,83,90)(H,98,99)/b41-11+/t39-,40-,42-,43+,44-,45-,46-,47+,50-,51-,52-,53?/m0/s1

InChIKey

YFENAMRHTREMCT-IRJOOLEKSA-N

Compound name

2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-21-(2-amino-2-oxoethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-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 6481155