methyl 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
PubChem CID: 71660038
Connections displayed (default: 10).
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| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C24H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IWBVHETYNCDSPZ-ACKWNHRGSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.916 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.731 |
| Compound Name | methyl 5-[(E,6S)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9480486352941186 |
| Inchi | InChI=1S/C24H36O10/c1-13(6-10-18(26)24(2,3)31)5-7-14-8-9-16(15(11-14)22(30)32-4)33-23-21(29)20(28)19(27)17(12-25)34-23/h5,8-9,11,17-21,23,25-29,31H,6-7,10,12H2,1-4H3/b13-5+/t17-,18+,19-,20+,21-,23-/m1/s1 |
| Smiles | C/C(=C\CC1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)/CC[C@@H](C(C)(C)O)O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Casimiroa Tetrameria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissus Quinquefolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Colchicum Speciosum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heliomeris Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Rosa Laevigata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Sinuatus (Plant) Rel Props:Source_db:cmaup_ingredients