dimethyl (1R,2S,3S,7S,9R)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6,10-dicarboxylate
PubChem CID: 76331806
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3092672 |
|---|---|
| Topological Polar Surface Area | 170.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | dimethyl (1R,2S,3S,7S,9R)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6,10-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C21H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKHUTBGZCJCCQG-SAAHHQEESA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -1.379 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.889 |
| Compound Name | dimethyl (1R,2S,3S,7S,9R)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,12-dioxatricyclo[7.3.1.02,7]trideca-5,10-diene-6,10-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 472.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6645466000000015 |
| Inchi | InChI=1S/C21H28O12/c1-28-18(26)10-6-30-12-4-8(10)3-9-11(19(27)29-2)7-31-20(14(9)12)33-21-17(25)16(24)15(23)13(5-22)32-21/h6-9,12-17,20-25H,3-5H2,1-2H3/t8-,9-,12-,13-,14+,15-,16+,17-,20+,21+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@@H]2C[C@H]1C[C@H]3[C@@H]2[C@@H](OC=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Nring | 4.0 |
| 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