| Properties | Image |
|---|
| MNX_ID | MNXM109187 |
 |
| reference | chebi:71226 |
| formula | C80H107Cl3N11O27P |
| global charge | 0 |
| mol weight | 1792.119 |
| InChIKey | GSSIWSIRBWAZHG-ACOPVEIWSA-N |
| InChI | InChI=1S/C80H106Cl2N11O27P.ClH/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39;/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114);1H/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-;/m0./s1 |
| SMILES | CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](OC3=C4C=C5C=C3OC3=C(Cl)C=C(C=C3)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C5=C(C6=CC3=CC=C6O)C(O)=C(CNCP(=O)(O)O)C(O)=C5)[C@H](O)C3=CC=C(O4)C(Cl)=C3)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O.Cl |
MNX internals
| InChI (mnx) | InChI=1/C80H106Cl2N11O27P.ClH/c1-7-8-9-10-11-12-13-14-21-85-22-23-87-80(5)32-57(115-37(4)71(80)103)119-70-68(102)67(101)55(34-94)118-79(70)120-69-53-28-41-29-54(69)117-52-20-17-40(27-46(52)82)65(99)63-77(109)91-61(78(110)111)43-30-50(96)44(33-86-35-121(112,113)114)66(100)58(43)42-25-38(15-18-49(42)95)59(74(106)93-63)90-75(107)60(41)89-73(105)48(31-56(83)97)88-76(108)62(92-72(104)47(84-6)24-36(2)3)64(98)39-16-19-51(116-53)45(81)26-39;/h15-20,25-30,36-37,47-48,55,57,59-65,67-68,70-71,79,84-87,94-96,98-103H,7-14,21-24,31-35H2,1-6H3,(H2,83,97)(H,88,108)(H,89,105)(H,90,107)(H,91,109)(H,92,104)(H,93,106)(H,110,111)(H2,112,113,114);1H/t37-,47+,48-,55+,57-,59+,60+,61-,62+,63-,64+,65+,67+,68-,70+,71+,79-,80-;/m0./s1 |
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| SMILES (mnx) | [CH3:1][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:21][NH:85][CH2:22][CH2:23][NH:87][C@@:80]1([CH3:5])[CH2:32][C@H:57]([O:119][C@@H:70]2[C@@H:68]([OH:102])[C@H:67]([OH:101])[C@@H:55]([CH2:34][OH:94])[O:118][C@H:79]2[O:120][C:69]2=[C:53]3[CH:28]=[C:41]4[CH:29]=[C:54]2[O:117][C:52]2=[CH:20][CH:17]=[C:40]([CH:27]=[C:46]2[Cl:82])[C@@H:65]([OH:99])[C@H:63]2[C:77]([OH:109])=[N:91][C@H:61]([C:78](=[O:110])[OH:111])[C:43]5=[C:58]([C:42]6=[C:49]([OH:95])[CH:18]=[CH:15][C:38](=[CH:25]6)[C@H:59]([C:74]([OH:106])=[N:93]2)[N:90]=[C:75]([OH:107])[C@@H:60]4[N:89]=[C:73]([OH:105])[C@H:48]([CH2:31][C:56](=[NH:83])[OH:97])[N:88]=[C:76]([OH:108])[C@H:62]([N:92]=[C:72]([C@@H:47]([CH2:24][CH:36]([CH3:2])[CH3:3])[NH:84][CH3:6])[OH:104])[C@H:64]([OH:98])[C:39]2=[CH:16][CH:19]=[C:51]([C:45]([Cl:81])=[CH:26]2)[O:116]3)[C:66]([OH:100])=[C:44]([CH2:33][NH:86][CH2:35][P:121]([OH:112])([OH:113])=[O:114])[C:50]([OH:96])=[CH:30]5)[O:115][C@@H:37]([CH3:4])[C@H:71]1[OH:103].[ClH:122] |
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