| Properties | Image |
|---|
| MNX_ID | MNXM105240 |
 |
| reference | chebi:67590 |
| formula | C36H58O6S |
| global charge | 0 |
| mol weight | 618.921 |
| InChIKey | AUQOSBIEPMUBCQ-TVZJVHHSSA-N |
| InChI | InChI=1S/C36H58O6S/c1-8-22(19(2)3)9-10-24(33(40)43)27-14-13-26-23-11-12-25-20(4)29(42-34-32(39)31(38)30(37)21(5)41-34)16-18-35(25,6)28(23)15-17-36(26,27)7/h8,11,19-21,24-32,34,37-39H,9-10,12-18H2,1-7H3,(H,40,43)/b22-8-/t20-,21-,24+,25-,26-,27+,28-,29-,30-,31+,32-,34-,35-,36-/m0/s1 |
| SMILES | C/C=C(/CC[C@@H](C(=O)S)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
MNX internals
| InChI (mnx) | InChI=1/C36H58O6S/c1-8-22(19(2)3)9-10-24(33(40)43)27-14-13-26-23-11-12-25-20(4)29(42-34-32(39)31(38)30(37)21(5)41-34)16-18-35(25,6)28(23)15-17-36(26,27)7/h8,11,19-21,24-32,34,37-39H,9-10,12-18H2,1-7H3,(H,40,43)/b22-8-/t20-,21-,24+,25-,26-,27+,28-,29-,30-,31+,32-,34-,35-,36-/m0/s1 |
 |
| SMILES (mnx) | [CH3:1]/[CH:8]=[C:22](/[CH2:9][CH2:10][C@H:24]([C@H:27]1[CH2:14][CH2:13][C@H:26]2[C:23]3=[CH:11][CH2:12][C@H:25]4[C@H:20]([CH3:4])[C@@H:29]([O:42][C@H:34]5[C@@H:32]([OH:39])[C@H:31]([OH:38])[C@@H:30]([OH:37])[C@H:21]([CH3:5])[O:41]5)[CH2:16][CH2:18][C@:35]4([CH3:6])[C@H:28]3[CH2:15][CH2:17][C@@:36]21[CH3:7])[C:33](=[O:40])[SH:43])[CH:19]([CH3:2])[CH3:3] |
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