[(1S,2S,4aS,5R,6R,7R,8aS)-2-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,7-dihydroxy-1,4a,6-trimethyl-8-oxo-2,3,4,6,7,8a-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID: 162949110
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| Topological Polar Surface Area | 123.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 752.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2S,4aS,5R,6R,7R,8aS)-2-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,7-dihydroxy-1,4a,6-trimethyl-8-oxo-2,3,4,6,7,8a-hexahydronaphthalen-1-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFYUZISFLCBSKZ-KCADPDKGSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -1.699 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.11 |
| Compound Name | [(1S,2S,4aS,5R,6R,7R,8aS)-2-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,7-dihydroxy-1,4a,6-trimethyl-8-oxo-2,3,4,6,7,8a-hexahydronaphthalen-1-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5879986000000015 |
| Inchi | InChI=1S/C24H34O8/c1-14-19(27)20(28)21-22(4,13-31-15(2)25)18(32-16(3)26)7-9-23(21,5)24(14,29)10-6-17-8-11-30-12-17/h8,11-12,14,18-19,21,27,29H,6-7,9-10,13H2,1-5H3/t14-,18+,19-,21+,22+,23+,24-/m1/s1 |
| Smiles | C[C@@H]1[C@H](C(=O)[C@@H]2[C@@]([C@]1(CCC3=COC=C3)O)(CC[C@@H]([C@]2(C)COC(=O)C)OC(=O)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Sibiricus (Plant) Rel Props:Source_db:cmaup_ingredients