Desoxidodidrovaltrate
PubChem CID: 44149384
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| Compound Synonyms | Desoxidodidrovaltrate, 18296-46-3, [(1S)-6-acetyloxy-1-(3-methylbutanoyloxy)-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate, Butanoic acid, 3-methyl-, (6-(acetyloxy)-1,4a,5,6,7,7a-hexahydro-7-methylene-1-(3-methyl-1-oxobutoxy)cyclopenta(c)pyran-4-yl)methyl ester, (1S-(1alpha,4aalpha,6alpha,7aalpha))-, DTXSID80939662, {6-(Acetyloxy)-1-[(3-methylbutanoyl)oxy]-7-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-yl}methyl 3-methylbutanoate |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 677.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-6-acetyloxy-1-(3-methylbutanoyloxy)-7-methylidene-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NCTAMOJSOIBQHX-RJSBPICXSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -3.954 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.049 |
| Compound Name | Desoxidodidrovaltrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 408.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4043442000000015 |
| Inchi | InChI=1S/C22H32O7/c1-12(2)7-19(24)26-10-16-11-27-22(29-20(25)8-13(3)4)21-14(5)18(9-17(16)21)28-15(6)23/h11-13,17-18,21-22H,5,7-10H2,1-4,6H3/t17?,18?,21?,22-/m0/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@H](C2C1CC(C2=C)OC(=O)C)OC(=O)CC(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients