Didrovaltrate Acetoxy Hydrin
PubChem CID: 12821895
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | didrovaltrate acetoxy hydrin, ((1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-yl)methyl 3-methylbutanoate, [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate, CHEMBL560620, Didrovaltric acid acetoxy hydrin, 81659-07-6 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aS,6S,7R,7aS)-6-acetyloxy-7-(acetyloxymethyl)-7-hydroxy-1-(3-methylbutanoyloxy)-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C24H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQPPJHUOJWNFMW-GLUARIRHSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.003 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.053 |
| Compound Name | Didrovaltrate Acetoxy Hydrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0856604000000014 |
| Inchi | InChI=1S/C24H36O10/c1-13(2)7-20(27)30-10-17-11-31-23(34-21(28)8-14(3)4)22-18(17)9-19(33-16(6)26)24(22,29)12-32-15(5)25/h11,13-14,18-19,22-23,29H,7-10,12H2,1-6H3/t18-,19+,22-,23+,24-/m1/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]2(COC(=O)C)O)OC(=O)C)OC(=O)CC(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all