(3R,3aR,5aR,8R,9bS)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID: 162859243
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,3aR,5aR,8R,9bS)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C21H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJIHHYMEBKDQFZ-PUUIAXCLSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.211 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.635 |
| Compound Name | (3R,3aR,5aR,8R,9bS)-3a-hydroxy-3,5a,9-trimethyl-8-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,6,7,8,9b-hexahydro-3H-benzo[g][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5929636000000005 |
| Inchi | InChI=1S/C21H32O9/c1-9-11(28-19-16(25)15(24)14(23)12(8-22)29-19)4-5-20(3)6-7-21(27)10(2)18(26)30-17(21)13(9)20/h10-12,14-17,19,22-25,27H,4-8H2,1-3H3/t10-,11+,12-,14-,15+,16-,17-,19-,20+,21+/m0/s1 |
| Smiles | C[C@H]1C(=O)O[C@@H]2[C@]1(CC[C@@]3(C2=C([C@@H](CC3)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Carambola (Plant) Rel Props:Source_db:cmaup_ingredients