| Properties | Image |
|---|
| MNX_ID | MNXM726180 |
 |
| reference | chebi:85488 |
| formula | C73H90Cl2N10O26 |
| global charge | 2 |
| mol weight | 1594.473 |
| InChIKey | XJHXLMVKYIVZTE-LOALFDMRSA-P |
| InChI | InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/p+2/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 |
| SMILES | C[NH2+][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)([NH3+])[C@@H](O)[C@H](C)O3)C3=CC=C(OC4=CC2=CC(=C4O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)([NH3+])[C@@H](O)[C@H](C)O2)OC2=C(Cl)C=C(C=C2)[C@H]1O)C(Cl)=C3 |
MNX internals
| InChI (mnx) | InChI=1/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/t27-,28-,38+,39-,46+,48-,49-,51+,52+,53-,54+,55-,56+,57+,58-,59+,61+,62-,63-,71-,72-,73-/m0/s1 |
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| SMILES (mnx) | [CH3:1][CH:26]([CH3:2])[CH2:14][C@H:38]([C:64](=[N:84][C@@H:54]1[C@H:56]([OH:91])[C:30]2=[CH:9][CH:12]=[C:42]([C:36]([Cl:74])=[CH:16]2)[O:106][C:44]2=[C:60]([O:111][C@H:71]3[C@H:61]([O:110][C@H:49]4[CH2:24][C@:73]([CH3:6])([NH2:78])[C@@H:63]([OH:95])[C@H:28]([CH3:4])[O:105]4)[C@@H:58]([OH:93])[C@H:57]([OH:92])[C@@H:46]([CH2:25][OH:86])[O:108]3)[C:45]3=[CH:19][C:32](=[CH:18]2)[C@H:52]([C:67]([OH:99])=[N:82][C@@H:51]2[C:29]4=[CH:15][C:34](=[C:40]([OH:88])[CH:11]=[CH:8]4)[C:50]4=[C:35]([CH:20]=[C:33]([OH:87])[CH:21]=[C:41]4[OH:89])[C@@H:53]([C:70](=[O:102])[OH:103])[N:83]=[C:69]([OH:101])[C@H:55]([C@H:59]([O:109][C@H:48]4[CH2:23][C@:72]([CH3:5])([NH2:77])[C@@H:62]([OH:94])[C@H:27]([CH3:3])[O:104]4)[C:31]4=[CH:10][CH:13]=[C:43]([C:37]([Cl:75])=[CH:17]4)[O:107]3)[N:85]=[C:66]2[OH:98])[N:81]=[C:65]([OH:97])[C@H:39]([CH2:22][C:47](=[NH:76])[OH:90])[N:80]=[C:68]1[OH:100])[OH:96])[NH:79][CH3:7] |
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