| Properties | Image |
|---|
| MNX_ID | MNXM43072 |
 |
| reference | keggD:D03016 |
| formula | C83H92ClN9O31 |
| global charge | 0 |
| mol weight | 1747.134 |
| InChIKey | OTKPPUXRIADSGD-FJIYPKLESA-N |
| InChI | InChI=1S/C83H92ClN9O31/c1-30-64(99)46(85)27-54(115-30)122-72-37-12-20-50(45(84)22-37)120-52-24-38-23-51(73(52)124-83-74(70(105)68(103)53(29-94)121-83)123-55-28-47(86)65(100)31(2)116-55)118-41-17-9-35(10-18-41)67(102)62(92-75(107)57(87-4)33-7-15-42(16-8-33)119-82-71(106)69(104)66(101)32(3)117-82)79(111)88-58(34-5-13-39(95)14-6-34)76(108)90-60(38)78(110)89-59-36-11-19-48(97)43(21-36)56-44(25-40(96)26-49(56)98)61(81(113)114)91-80(112)63(72)93-77(59)109/h5-26,30-32,46-47,53-55,57-72,74,82-83,87,94-106H,27-29,85-86H2,1-4H3,(H,88,111)(H,89,110)(H,90,108)(H,91,112)(H,92,107)(H,93,109)(H,113,114)/t30-,31-,32-,46+,47+,53+,54-,55-,57+,58-,59+,60+,61-,62?,63-,64-,65-,66-,67+,68+,69+,70-,71+,72+,74+,82-,83-/m0/s1 |
| SMILES | CN[C@@H](C(=O)NC1C(=O)N[C@@H](C2=CC=C(O)C=C2)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C4=C(C(O)=CC(O)=C4)C4=CC3=CC=C4O)[C@H](O[C@H]3C[C@@H](N)[C@@H](O)[C@H](C)O3)C3=CC(Cl)=C(C=C3)OC3=CC2=CC(=C3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@@H](N)[C@@H](O)[C@H](C)O2)OC2=CC=C(C=C2)[C@H]1O)C1=CC=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C1 |
MNX internals
| InChI (mnx) | InChI=1/C83H92ClN9O31/c1-30-64(99)46(85)27-54(115-30)122-72-37-12-20-50(45(84)22-37)120-52-24-38-23-51(73(52)124-83-74(70(105)68(103)53(29-94)121-83)123-55-28-47(86)65(100)31(2)116-55)118-41-17-9-35(10-18-41)67(102)62(92-75(107)57(87-4)33-7-15-42(16-8-33)119-82-71(106)69(104)66(101)32(3)117-82)79(111)88-58(34-5-13-39(95)14-6-34)76(108)90-60(38)78(110)89-59-36-11-19-48(97)43(21-36)56-44(25-40(96)26-49(56)98)61(81(113)114)91-80(112)63(72)93-77(59)109/h5-26,30-32,46-47,53-55,57-72,74,82-83,87,94-106H,27-29,85-86H2,1-4H3,(H,88,111)(H,89,110)(H,90,108)(H,91,112)(H,92,107)(H,93,109)(H,113,114)/t30-,31-,32-,46+,47+,53+,54-,55-,57+,58-,59+,60+,61-,62?,63-,64-,65-,66-,67+,68+,69+,70-,71+,72+,74+,82-,83-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:30]1[C@H:64]([OH:99])[C@H:46]([NH2:85])[CH2:27][C@H:54]([O:122][C@@H:72]2[C:37]3=[CH:12][CH:20]=[C:50]([C:45]([Cl:84])=[CH:22]3)[O:120][C:52]3=[CH:24][C:38]4=[CH:23][C:51](=[C:73]3[O:124][C@H:83]3[C@H:74]([O:123][C@H:55]5[CH2:28][C@@H:47]([NH2:86])[C@@H:65]([OH:100])[C@H:31]([CH3:2])[O:116]5)[C@@H:70]([OH:105])[C@H:68]([OH:103])[C@@H:53]([CH2:29][OH:94])[O:121]3)[O:118][C:41]3=[CH:18][CH:10]=[C:35]([CH:9]=[CH:17]3)[C@@H:67]([OH:102])[CH:62]([N:92]=[C:75]([C@@H:57]([C:33]3=[CH:8][CH:16]=[C:42]([O:119][C@H:82]5[C@H:71]([OH:106])[C@H:69]([OH:104])[C@@H:66]([OH:101])[C@H:32]([CH3:3])[O:117]5)[CH:15]=[CH:7]3)[NH:87][CH3:4])[OH:107])[C:79]([OH:111])=[N:88][C@@H:58]([C:34]3=[CH:6][CH:14]=[C:39]([OH:95])[CH:13]=[CH:5]3)[C:76]([OH:108])=[N:90][C@H:60]4[C:78]([OH:110])=[N:89][C@@H:59]3[C:36]4=[CH:11][CH:19]=[C:48]([OH:97])[C:43](=[CH:21]4)[C:56]4=[C:44]([CH:25]=[C:40]([OH:96])[CH:26]=[C:49]4[OH:98])[C@@H:61]([C:81](=[O:113])[OH:114])[N:91]=[C:80]([OH:112])[C@H:63]2[N:93]=[C:77]3[OH:109])[O:115]1 |
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