[(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9-dihydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-10-yl] acetate
PubChem CID: 101918066
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| Compound Synonyms | CHEMBL4062391 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 932.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9-dihydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C26H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GADVYUZLGRAFKB-UBAJKFBNSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -2.424 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.468 |
| Compound Name | [(2S,4aS,6aS,7R,9S,10R,10aR,10bS)-2-(furan-3-yl)-4a,9-dihydroxy-10b-methyl-4-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,5,6,6a,7,8,9,10,10a-decahydrobenzo[f]isochromen-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3343499948717965 |
| Inchi | InChI=1S/C26H36O13/c1-11(28)36-22-14(29)7-15(37-23-21(32)20(31)19(30)17(9-27)38-23)13-3-5-26(34)24(33)39-16(12-4-6-35-10-12)8-25(26,2)18(13)22/h4,6,10,13-23,27,29-32,34H,3,5,7-9H2,1-2H3/t13-,14+,15-,16+,17-,18+,19-,20+,21-,22+,23-,25+,26-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H](C[C@H]([C@@H]2[C@@H]1[C@@]3(C[C@H](OC(=O)[C@@]3(CC2)O)C4=COC=C4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tinospora Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients