2alpha-Hydroxytirotundin
PubChem CID: 11089915
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| Compound Synonyms | 2alpha-Hydroxytirotundin, UFLGQPOBCWRADC-UJALFQOCSA-, [(1R,2S,4R,8S,9R,11R,13R)-1,13-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate, InChI=1/C19H28O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18-,19+/m0/s1 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 629.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,4R,8S,9R,11R,13R)-1,13-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradecan-9-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C19H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UFLGQPOBCWRADC-UJALFQOCSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -4.996 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.088 |
| Compound Name | 2alpha-Hydroxytirotundin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.060241200000001 |
| Inchi | InChI=1S/C19H28O7/c1-9(2)16(21)25-13-7-18(5)8-14(20)19(23,26-18)10(3)6-12-15(13)11(4)17(22)24-12/h9-10,12-15,20,23H,4,6-8H2,1-3,5H3/t10-,12+,13+,14+,15-,18-,19+/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@@H]([C@@H](C[C@]3(C[C@H]([C@@]1(O3)O)O)C)OC(=O)C(C)C)C(=C)C(=O)O2 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tithonia Diversifolia (Plant) Rel Props:Source_db:cmaup_ingredients