[(3S,4R,4aR,5R,7S,8S,8aS)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5,8a-dihydroxy-7,8-dimethyl-6-oxospiro[2,3,5,7-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate
PubChem CID: 14805995
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4R,4aR,5R,7S,8S,8aS)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5,8a-dihydroxy-7,8-dimethyl-6-oxospiro[2,3,5,7-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XXWYAMPBMFWJTC-OEDFPXDVSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -3.639 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.342 |
| Compound Name | [(3S,4R,4aR,5R,7S,8S,8aS)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5,8a-dihydroxy-7,8-dimethyl-6-oxospiro[2,3,5,7-tetrahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8647894121212136 |
| Inchi | InChI=1S/C24H32O9/c1-14-19(27)20(28)22(12-31-15(2)25)23(13-32-23)18(33-16(3)26)6-9-24(22,29)21(14,4)8-5-17-7-10-30-11-17/h7,10-11,14,18,20,28-29H,5-6,8-9,12-13H2,1-4H3/t14-,18+,20+,21+,22+,23-,24+/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@@H]([C@@]2([C@@]([C@@]1(C)CCC3=COC=C3)(CC[C@@H]([C@]24CO4)OC(=O)C)O)COC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients