(2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[(1S,4R,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID: 101784740
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 718.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[(1S,4R,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Is Pains | False |
| Molecular Formula | C24H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAUWZOXYLDSZQN-MSWDUHPKSA-N |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 8.0 |
| Compound Name | (2R,3S,4S,5R,6R)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[(1S,4R,5R)-4-[(E,3R)-3-hydroxybut-1-enyl]-3,3,5-trimethylcyclohexyl]oxy-2-(hydroxymethyl)oxane-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.273 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 506.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 506.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.163051800000002 |
| Inchi | InChI=1S/C24H42O11/c1-12-7-14(8-23(3,4)15(12)6-5-13(2)27)33-21-19(18(29)17(28)16(9-25)34-21)35-22-20(30)24(31,10-26)11-32-22/h5-6,12-22,25-31H,7-11H2,1-4H3/b6-5+/t12-,13-,14+,15+,16-,17-,18+,19-,20+,21-,22+,24-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](CC([C@H]1/C=C/[C@@H](C)O)(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eupatorium Compositifolium (Plant) Rel Props:Source_db:cmaup_ingredients