| Properties | Image |
|---|
| MNX_ID | MNXM108703 |
 |
| reference | chebi:66171 |
| formula | C46H69NO11 |
| global charge | 0 |
| mol weight | 812.054 |
| InChIKey | ZEGGEDOMPWZJBY-HACSTSGFSA-N |
| InChI | InChI=1S/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39+,43?,44-,45+,46+/m1/s1 |
| SMILES | COC(=O)C(CC1=CC=CC=C1)NC(=O)CC(C)(O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H]2CC[C@H](C(C)(C)O)O[C@@H]2O)[C@@]1(C)[C@@H](O)C3 |
MNX internals
| InChI (mnx) | InChI=1/C46H69NO11/c1-41(2)33-17-16-29-30(22-34(49)46(8)28(19-20-45(29,46)7)27-15-18-35(42(3,4)54)57-39(27)52)44(33,6)23-32(48)38(41)58-37(51)25-43(5,55)24-36(50)47-31(40(53)56-9)21-26-13-11-10-12-14-26/h10-14,27-28,31-35,38-39,48-49,52,54-55H,15-25H2,1-9H3,(H,47,50)/t27-,28-,31?,32-,33+,34+,35-,38+,39+,43?,44-,45+,46+/m1/s1 |
 |
| SMILES (mnx) | [CH3:1][C:41]1([CH3:2])[C@@H:33]2[CH2:17][CH2:16][C:29]3=[C:30]([CH2:22][C@H:34]([OH:49])[C@:46]4([CH3:8])[C@@H:28]([C@H:27]5[CH2:15][CH2:18][C@H:35]([C:42]([CH3:3])([CH3:4])[OH:54])[O:57][C@@H:39]5[OH:52])[CH2:19][CH2:20][C@@:45]34[CH3:7])[C@@:44]2([CH3:6])[CH2:23][C@@H:32]([OH:48])[C@@H:38]1[O:58][C:37]([CH2:25][C:43]([CH3:5])([CH2:24][C:36](=[N:47][CH:31]([CH2:21][C:26]1=[CH:13][CH:11]=[CH:10][CH:12]=[CH:14]1)[C:40](=[O:53])[O:56][CH3:9])[OH:50])[OH:55])=[O:51] |
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