| Properties | Image |
|---|
| MNX_ID | MNXM1371025 |
 |
| reference | seedM:cpd23237 |
| formula | C42H72O13 |
| global charge | 0 |
| mol weight | 785.025 |
| InChIKey | SWIROVJVGRGSPO-RAEVAQEDSA-N |
| InChI | InChI=1S/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42?/m0/s1 |
| SMILES | CC(C)=CCCC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C |
MNX internals
| InChI (mnx) | InChI=1/C42H72O13/c1-21(2)10-9-14-42(8,55-37-35(51)33(49)31(47)25(20-44)53-37)22-11-16-41(7)29(22)23(45)18-27-39(5)15-13-28(38(3,4)26(39)12-17-40(27,41)6)54-36-34(50)32(48)30(46)24(19-43)52-36/h10,22-37,43-51H,9,11-20H2,1-8H3/t22-,23+,24+,25+,26-,27-,28-,29-,30+,31+,32-,33-,34+,35+,36-,37-,39-,40+,41+,42?/m0/s1 |
 |
| SMILES (mnx) | [CH3:1][C:21]([CH3:2])=[CH:10][CH2:9][CH2:14][C:42]([CH3:8])([C@H:22]1[CH2:11][CH2:16][C@:41]2([CH3:7])[C@@H:29]1[C@H:23]([OH:45])[CH2:18][C@H:27]1[C@@:39]3([CH3:5])[CH2:15][CH2:13][C@H:28]([O:54][C@H:36]4[C@H:34]([OH:50])[C@@H:32]([OH:48])[C@H:30]([OH:46])[C@@H:24]([CH2:19][OH:43])[O:52]4)[C:38]([CH3:3])([CH3:4])[C@@H:26]3[CH2:12][CH2:17][C@:40]12[CH3:6])[O:55][C@H:37]1[C@H:35]([OH:51])[C@@H:33]([OH:49])[C@H:31]([OH:47])[C@@H:25]([CH2:20][OH:44])[O:53]1 |
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