methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID: 162871171
Connections displayed (default: 10).
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| Topological Polar Surface Area | 153.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Molecular Formula | C19H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HUVIXLWRQSMCLN-YMUDEPAFSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -0.919 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.804 |
| Compound Name | methyl (2S,3R,4S)-4-(2,2-dimethoxyethyl)-3-ethenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.3506156000000007 |
| Inchi | InChI=1S/C19H30O11/c1-5-9-10(6-13(25-2)26-3)11(17(24)27-4)8-28-18(9)30-19-16(23)15(22)14(21)12(7-20)29-19/h5,8-10,12-16,18-23H,1,6-7H2,2-4H3/t9-,10+,12-,14-,15+,16-,18+,19-/m1/s1 |
| Smiles | COC(C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients