(3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde
PubChem CID: 162872949
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| Topological Polar Surface Area | 143.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C21H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJSYMSKGABCBPS-UYJJNELGSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.977 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.764 |
| Compound Name | (3S,3aS,5aR,6R,9R,9aS,9bS)-3,5a-dimethyl-2-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,6,7,8,9,9a,9b-decahydrobenzo[g][1]benzofuran-9-carbaldehyde |
| 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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1443636 |
| Inchi | InChI=1S/C21H32O9/c1-9-11-5-6-21(2)13(4-3-10(7-22)14(21)18(11)30-19(9)27)29-20-17(26)16(25)15(24)12(8-23)28-20/h7,9-18,20,23-26H,3-6,8H2,1-2H3/t9-,10-,11-,12+,13+,14+,15+,16-,17+,18-,20+,21-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@]3([C@@H](CC[C@H]([C@@H]3[C@H]2OC1=O)C=O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Origanum Vulgare (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients