10-Acetoxyvaltrathydrin
PubChem CID: 45267117
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| Compound Synonyms | 10-acetoxyvaltrathydrin, ((1S,6S,7R,7aS)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta(c)pyran-6-yl) 3-methylbutanoate, [(1S,6S,7R,7aS)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate, CHEMBL560641 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,6S,7R,7aS)-4,7-bis(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-6,7a-dihydro-1H-cyclopenta[c]pyran-6-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C24H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UPWQTFMGRAGKCN-GMHONNGPSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.945 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.91 |
| Compound Name | 10-Acetoxyvaltrathydrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7518612000000022 |
| Inchi | InChI=1S/C24H34O10/c1-13(2)7-20(27)33-19-9-18-17(10-30-15(5)25)11-31-23(34-21(28)8-14(3)4)22(18)24(19,29)12-32-16(6)26/h9,11,13-14,19,22-23,29H,7-8,10,12H2,1-6H3/t19-,22+,23-,24+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1C=C2[C@@H]([C@]1(COC(=O)C)O)[C@@H](OC=C2COC(=O)C)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Valeriana Amurensis (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Valeriana Cardamines (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Valeriana Dubia (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Valeriana Fedtschenkoi (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Valeriana Hardwickii (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Valeriana Laxiflora (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Valeriana Leschenaultia (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Valeriana Microphylla (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Valeriana Wallichii (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Valeriana Wolgensis (Plant) Rel Props:Reference: