| Properties | Image |
|---|
| MNX_ID | MNXM113875 |
 |
| reference | chebi:67544 |
| formula | C66H110N14O18 |
| global charge | 0 |
| mol weight | 1387.686 |
| InChIKey | HRWLTBUENCFLGG-RBQVGXDUSA-N |
| InChI | InChI=1S/C66H110N14O18/c1-32(2)47-63(95)77(18)44(31-82)61(93)78(19)52(37(11)12)58(90)69-42(30-81)56(88)72-50(35(7)8)64(96)76(17)43(27-41-25-23-22-24-26-41)57(89)68-29-46(86)71-48(33(3)4)65(97)79(20)53(39(14)83)60(92)74-51(36(9)10)66(98)80(21)54(40(15)84)59(91)73-49(34(5)6)62(94)75(16)38(13)55(87)67-28-45(85)70-47/h22-26,32-40,42-44,47-54,81-84H,27-31H2,1-21H3,(H,67,87)(H,68,89)(H,69,90)(H,70,85)(H,71,86)(H,72,88)(H,73,91)(H,74,92)/t38-,39-,40-,42+,43-,44+,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1 |
| SMILES | CC(C)[C@@H]1NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CO)N(C)C(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@@H](C)N(C)C1=O |
MNX internals
| InChI (mnx) | InChI=1/C66H110N14O18/c1-32(2)47-63(95)77(18)44(31-82)61(93)78(19)52(37(11)12)58(90)69-42(30-81)56(88)72-50(35(7)8)64(96)76(17)43(27-41-25-23-22-24-26-41)57(89)68-29-46(86)71-48(33(3)4)65(97)79(20)53(39(14)83)60(92)74-51(36(9)10)66(98)80(21)54(40(15)84)59(91)73-49(34(5)6)62(94)75(16)38(13)55(87)67-28-45(85)70-47/h22-26,32-40,42-44,47-54,81-84H,27-31H2,1-21H3,(H,67,87)(H,68,89)(H,69,90)(H,70,85)(H,71,86)(H,72,88)(H,73,91)(H,74,92)/t38-,39-,40-,42+,43-,44+,47+,48+,49+,50+,51+,52+,53+,54+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][CH:32]([CH3:2])[C@H:47]1[C:63](=[O:95])[N:77]([CH3:18])[C@@H:44]([CH2:31][OH:82])[C:61](=[O:93])[N:78]([CH3:19])[C@@H:52]([CH:37]([CH3:11])[CH3:12])[C:58]([OH:90])=[N:69][C@@H:42]([CH2:30][OH:81])[C:56]([OH:88])=[N:72][C@@H:50]([CH:35]([CH3:7])[CH3:8])[C:64](=[O:96])[N:76]([CH3:17])[C@H:43]([CH2:27][C:41]2=[CH:25][CH:23]=[CH:22][CH:24]=[CH:26]2)[C:57]([OH:89])=[N:68][CH2:29][C:46]([OH:86])=[N:71][C@@H:48]([CH:33]([CH3:3])[CH3:4])[C:65](=[O:97])[N:79]([CH3:20])[C@@H:53]([C@@H:39]([CH3:14])[OH:83])[C:60]([OH:92])=[N:74][C@@H:51]([CH:36]([CH3:9])[CH3:10])[C:66](=[O:98])[N:80]([CH3:21])[C@@H:54]([C@@H:40]([CH3:15])[OH:84])[C:59]([OH:91])=[N:73][C@@H:49]([CH:34]([CH3:5])[CH3:6])[C:62](=[O:94])[N:75]([CH3:16])[C@H:38]([CH3:13])[C:55]([OH:87])=[N:67][CH2:28][C:45]([OH:85])=[N:70]1 |
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