(3R,3aR,4R,9aS,9bR)-3-hydroxy-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
PubChem CID: 102351055
Connections displayed (default: 10).
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| Topological Polar Surface Area | 163.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3R,3aR,4R,9aS,9bR)-3-hydroxy-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C21H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FWVFDSSONHZOLQ-PJYHGTLHSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.804 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.264 |
| Compound Name | (3R,3aR,4R,9aS,9bR)-3-hydroxy-3,6,9-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 440.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1820590000000006 |
| Inchi | InChI=1S/C21H28O10/c1-7-4-9(23)12-8(2)5-10(14-18(13(7)12)31-20(27)21(14,3)28)29-19-17(26)16(25)15(24)11(6-22)30-19/h4,10-11,13-19,22,24-26,28H,5-6H2,1-3H3/t10-,11-,13+,14-,15-,16+,17-,18-,19-,21-/m1/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H]([C@@H](C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@@](C(=O)O3)(C)O)C(=CC2=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients