| Properties | Image |
|---|
| MNX_ID | MNXM7091 |
 |
| reference | chebi:29530 |
| formula | C42H64O12 |
| global charge | 0 |
| mol weight | 760.962 |
| InChIKey | WYNHYWYYKJUGGV-KDLGWSGBSA-N |
| InChI | InChI=1S/C42H64O12/c1-10-22(2)37-26(6)32(43)20-41(54-37)19-30-17-29(53-41)15-14-24(4)36(52-34-18-33(47-8)35(44)27(7)50-34)23(3)12-11-13-28-21-49-39-38(48-9)25(5)16-31(40(45)51-30)42(28,39)46/h11-14,16,22-23,26-27,29-39,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,28-13+/t22?,23-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41-,42+/m0/s1 |
| SMILES | CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C/C=C(\C)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](OC)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C |
MNX internals
| InChI (mnx) | InChI=1/C42H64O12/c1-10-22(2)37-26(6)32(43)20-41(54-37)19-30-17-29(53-41)15-14-24(4)36(52-34-18-33(47-8)35(44)27(7)50-34)23(3)12-11-13-28-21-49-39-38(48-9)25(5)16-31(40(45)51-30)42(28,39)46/h11-14,16,22-23,26-27,29-39,43-44,46H,10,15,17-21H2,1-9H3/b12-11+,24-14+,28-13+/t22?,23-,26-,27-,29+,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,41-,42+/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][CH2:10][CH:22]([CH3:2])[C@@H:37]1[C@@H:26]([CH3:6])[C@@H:32]([OH:43])[CH2:20][C@:41]2([CH2:19][C@@H:30]3[CH2:17][C@@H:29]([CH2:15]/[CH:14]=[C:24](\[CH3:4])[C@@H:36]([O:52][C@H:34]4[CH2:18][C@H:33]([O:47][CH3:8])[C@@H:35]([OH:44])[C@H:27]([CH3:7])[O:50]4)[C@@H:23]([CH3:3])/[CH:12]=[CH:11]/[CH:13]=[C:28]4\[CH2:21][O:49][C@@H:39]5[C@H:38]([O:48][CH3:9])[C:25]([CH3:5])=[CH:16][C@@H:31]([C:40](=[O:45])[O:51]3)[C@:42]45[OH:46])[O:53]2)[O:54]1 |
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