5-Hydroxydidrovaltrate
PubChem CID: 45273109
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| Compound Synonyms | 5-hydroxydidrovaltrate, ((1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro(1,5,6,7a-tetrahydrocyclopenta(c)pyran-7,2'-oxirane)-4-yl)methyl 3-methylbutanoate, [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate, 5-Hydroxydidrovaltric acid, CHEMBL556884, 96889-90-6 |
|---|---|
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S,4aR,6S,7R,7aS)-6-acetyloxy-4a-hydroxy-1-(3-methylbutanoyloxy)spiro[1,5,6,7a-tetrahydrocyclopenta[c]pyran-7,2'-oxirane]-4-yl]methyl 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AOLKDXFBABOMHP-ADNIJMRFSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -4.381 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.14 |
| Compound Name | 5-Hydroxydidrovaltrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5947318000000017 |
| Inchi | InChI=1S/C22H32O9/c1-12(2)6-17(24)27-9-15-10-28-20(31-18(25)7-13(3)4)19-21(15,26)8-16(30-14(5)23)22(19)11-29-22/h10,12-13,16,19-20,26H,6-9,11H2,1-5H3/t16-,19-,20-,21-,22+/m0/s1 |
| Smiles | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2[C@@]1(C[C@@H]([C@]23CO3)OC(=O)C)O)OC(=O)CC(C)C |
| Nring | 3.0 |
| 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