Teucrolivin A
PubChem CID: 14805994
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| Compound Synonyms | Teucrolivin A, [(2R,3As,4R,6S,6aR,7R,10aS)-6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate, ((2R,3aS,4R,6S,6aR,7R,10aS)-6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro(3,4,5,6,9,10-hexahydrobenzo(h)(1)benzofuran-7,2'-oxirane)-6a-yl)methyl acetate, 132762-77-7 |
|---|---|
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 889.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3aS,4R,6S,6aR,7R,10aS)-6-acetyloxy-2-(furan-3-yl)-2-hydroxy-3a,4-dimethyl-8-oxospiro[3,4,5,6,9,10-hexahydrobenzo[h][1]benzofuran-7,2'-oxirane]-6a-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C24H30O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PYYCUJGPIYOQBV-NSBNUYSLSA-N |
| Fcsp3 | 0.7083333333333334 |
| Logs | -4.313 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.716 |
| Compound Name | Teucrolivin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9590902121212137 |
| Inchi | InChI=1S/C24H30O9/c1-14-9-19(32-16(3)26)21(12-30-15(2)25)22(13-31-22)18(27)5-7-24(21)20(14,4)11-23(28,33-24)17-6-8-29-10-17/h6,8,10,14,19,28H,5,7,9,11-13H2,1-4H3/t14-,19+,20+,21+,22-,23-,24+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@]2([C@@]3([C@]1(C[C@@](O3)(C4=COC=C4)O)C)CCC(=O)[C@]25CO5)COC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients