Colletodiol
PubChem CID: 11277576
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| Compound Synonyms | colletodiol, Colletodiol-, 21142-67-6, (+)-Colletodiol, (3E,6R,9E,11R,12R,14R)-11,12-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione, 6044P09Y9J, UNII-6044P09Y9J, 10-epi-Colletodiol, 1,7-Dioxacyclotetradeca-3,9-diene-2,8-dione, 11,12-dihydroxy-6,14-dimethyl-, (6R-(3E,6R*,9E,11R*,12R*,14R*))-, SCHEMBL3133021, AKOS040755557, HY-135766, CS-0113957, Q27896955 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | SHQHOHRUGBYJBS-RSNJVVJKSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Compound Name | Colletodiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 284.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 284.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3E,6R,9E,11R,12R,14R)-11,12-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Prediction Hob | 1.0 |
| Esol | -2.1445096 |
| Inchi | InChI=1S/C14H20O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5-7,9-12,15-16H,4,8H2,1-2H3/b5-3+,7-6+/t9-,10-,11-,12-/m1/s1 |
| Smiles | C[C@@H]1C/C=C/C(=O)O[C@@H](C[C@H]([C@@H](/C=C/C(=O)O1)O)O)C |
| Xlogp | 0.9 |
| Defined Bond Stereocenter Count | 2.0 |
| Molecular Formula | C14H20O6 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients