| Properties | Image |
|---|
| MNX_ID | MNXM159047 |
 |
| reference | chebi:83305 |
| formula | C86H103Cl3N10O34P2 |
| global charge | 0 |
| mol weight | 1989.113 |
| InChIKey | PWTROOMOPLCZHB-BHYQHFGMSA-N |
| InChI | InChI=1S/C86H97Cl3N10O26.2H3O4P/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114;2*1-5(2,3)4/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117);2*(H3,1,2,3,4)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-;;/m0../s1 |
| SMILES | CN[C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)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@](C)(N)[C@@H](O)[C@H](C)O3)C3=CC=C(OC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@H]5C[C@](C)(NCC6=CC=C(C7=CC=C(Cl)C=C7)C=C6)[C@@H](O)[C@H](C)O5)C(=CC2=C4)OC2=C(Cl)C=C(C=C2)[C@H]1O)C(Cl)=C3.O=P(O)(O)O.O=P(O)(O)O |
MNX internals
| InChI (mnx) | InChI=1/C86H97Cl3N10O26.2H3O4P/c1-35(2)22-51(92-7)77(110)98-67-69(105)42-15-20-55(49(88)24-42)120-57-26-44-27-58(73(57)125-84-74(71(107)70(106)59(34-100)122-84)124-62-32-86(6,76(109)37(4)119-62)93-33-38-8-10-39(11-9-38)40-12-17-45(87)18-13-40)121-56-21-16-43(25-50(56)89)72(123-61-31-85(5,91)75(108)36(3)118-61)68-82(115)97-66(83(116)117)48-28-46(101)29-54(103)63(48)47-23-41(14-19-53(47)102)64(79(112)99-68)96-80(113)65(44)95-78(111)52(30-60(90)104)94-81(67)114;2*1-5(2,3)4/h8-21,23-29,35-37,51-52,59,61-62,64-72,74-76,84,92-93,100-103,105-109H,22,30-34,91H2,1-7H3,(H2,90,104)(H,94,114)(H,95,111)(H,96,113)(H,97,115)(H,98,110)(H,99,112)(H,116,117);2*(H3,1,2,3,4)/t36-,37-,51+,52-,59+,61-,62-,64+,65+,66-,67+,68-,69+,70+,71-,72+,74+,75-,76-,84-,85-,86-;;/m0../s1 |
 |
| SMILES (mnx) | [CH3:1][CH:35]([CH3:2])[CH2:22][C@H:51]([C:77](=[N:98][C@@H:67]1[C@H:69]([OH:105])[C:42]2=[CH:15][CH:20]=[C:55]([C:49]([Cl:88])=[CH:24]2)[O:120][C:57]2=[C:73]([O:125][C@H:84]3[C@H:74]([O:124][C@H:62]4[CH2:32][C@:86]([CH3:6])([NH:93][CH2:33][C:38]5=[CH:9][CH:11]=[C:39]([C:40]6=[CH:13][CH:18]=[C:45]([Cl:87])[CH:17]=[CH:12]6)[CH:10]=[CH:8]5)[C@@H:76]([OH:109])[C@H:37]([CH3:4])[O:119]4)[C@@H:71]([OH:107])[C@H:70]([OH:106])[C@@H:59]([CH2:34][OH:100])[O:122]3)[C:58]3=[CH:27][C:44](=[CH:26]2)[C@H:65]([C:80]([OH:113])=[N:96][C@@H:64]2[C:41]4=[CH:23][C:47](=[C:53]([OH:102])[CH:19]=[CH:14]4)[C:63]4=[C:48]([CH:28]=[C:46]([OH:101])[CH:29]=[C:54]4[OH:103])[C@@H:66]([C:83](=[O:116])[OH:117])[N:97]=[C:82]([OH:115])[C@H:68]([C@H:72]([O:123][C@H:61]4[CH2:31][C@:85]([CH3:5])([NH2:91])[C@@H:75]([OH:108])[C@H:36]([CH3:3])[O:118]4)[C:43]4=[CH:16][CH:21]=[C:56]([C:50]([Cl:89])=[CH:25]4)[O:121]3)[N:99]=[C:79]2[OH:112])[N:95]=[C:78]([OH:111])[C@H:52]([CH2:30][C:60](=[NH:90])[OH:104])[N:94]=[C:81]1[OH:114])[OH:110])[NH:92][CH3:7].[OH:126][P:130]([OH:127])([OH:128])=[O:129].[OH:131][P:135]([OH:132])([OH:133])=[O:134] |
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