Ivhd-Valtrate
PubChem CID: 45273108
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| Compound Synonyms | IVHD-valtrate, 28325-56-6, [(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-methyl-2-(3-methylbutanoyloxy)butanoate, IVHD-valtric acid, ((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-methyl-2-(3-methylbutanoyloxy)butanoate, CHEMBL556679, HY-N3446, AKOS032962744, DA-54490, CS-0024250, NS00093956 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 955.0 |
| 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-methyl-2-(3-methylbutanoyloxy)butanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C27H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPMVBTMUWDUUTJ-KZYULCMASA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.561 |
| Rotatable Bond Count | 15.0 |
| Logd | 2.261 |
| Compound Name | Ivhd-Valtrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 540.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 540.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.757857200000002 |
| Inchi | InChI=1S/C27H40O11/c1-14(2)8-20(29)37-22(16(5)6)24(31)33-11-18-12-34-25(38-21(30)9-15(3)4)23-26(18,32)10-19(36-17(7)28)27(23)13-35-27/h12,14-16,19,22-23,25,32H,8-11,13H2,1-7H3/t19-,22?,23-,25-,26-,27+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@](C[C@@H]([C@]23CO3)OC(=O)C)(C(=CO1)COC(=O)C(C(C)C)OC(=O)CC(C)C)O |
| 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