| Properties | Image |
|---|
| MNX_ID | MNXM119757 |
 |
| reference | metacycM:CPD-18639 |
| formula | C45H75NO17 |
| global charge | 0 |
| mol weight | 902.085 |
| InChIKey | DMUPZSDWJVULSC-MMQVRIEESA-N |
| InChI | InChI=1S/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-/m0/s1 |
| SMILES | C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
MNX internals
| InChI (mnx) | InChI=1/C45H75NO17/c1-19-7-12-45(46-15-19)20(2)30-26(63-45)14-25-23-6-5-21-13-22(8-10-43(21,3)24(23)9-11-44(25,30)4)57-40-37(56)35(54)38(29(18-49)60-40)61-42-39(34(53)32(51)28(17-48)59-42)62-41-36(55)33(52)31(50)27(16-47)58-41/h19-42,46-56H,5-18H2,1-4H3/t19-,20-,21-,22-,23+,24-,25-,26-,27+,28+,29+,30-,31+,32+,33-,34-,35+,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C@H:19]1[CH2:7][CH2:12][C@:45]2([C@@H:20]([CH3:2])[C@H:30]3[C@H:26]([CH2:14][C@H:25]4[C@@H:23]5[CH2:6][CH2:5][C@H:21]6[CH2:13][C@@H:22]([O:57][C@H:40]7[C@H:37]([OH:56])[C@@H:35]([OH:54])[C@@H:38]([O:61][C@H:42]8[C@H:39]([O:62][C@H:41]9[C@H:36]([OH:55])[C@@H:33]([OH:52])[C@H:31]([OH:50])[C@@H:27]([CH2:16][OH:47])[O:58]9)[C@@H:34]([OH:53])[C@H:32]([OH:51])[C@@H:28]([CH2:17][OH:48])[O:59]8)[C@@H:29]([CH2:18][OH:49])[O:60]7)[CH2:8][CH2:10][C@:43]6([CH3:3])[C@H:24]5[CH2:9][CH2:11][C@@:44]43[CH3:4])[O:63]2)[NH:46][CH2:15]1 |
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