[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxopyran-3-yl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoate
PubChem CID: 162865189
Connections displayed (default: 10).
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| Topological Polar Surface Area | 152.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 929.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxopyran-3-yl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C28H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMKJASQNMMGDSC-HOZVGSINSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.21 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.405 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-oxopyran-3-yl)oxyoxan-2-yl]methyl 4-hydroxy-3,5-bis(3-methylbut-2-enyl)benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.936318210526317 |
| Inchi | InChI=1S/C28H34O10/c1-15(2)5-7-17-11-19(12-18(23(17)30)8-6-16(3)4)27(34)36-14-22-24(31)25(32)26(33)28(38-22)37-21-13-35-10-9-20(21)29/h5-6,9-13,22,24-26,28,30-33H,7-8,14H2,1-4H3/t22-,24-,25+,26-,28-/m1/s1 |
| Smiles | CC(=CCC1=CC(=CC(=C1O)CC=C(C)C)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=COC=CC3=O)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cirsium Lineare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liparis Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients