(1S,4aS,5R,7R,7aR)-5-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
PubChem CID: 162916040
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,4aS,5R,7R,7aR)-5-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | -1.8 |
| Molecular Formula | C16H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXWPDMYNUJVFJZ-ULNNLTOGSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.301 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.133 |
| Compound Name | (1S,4aS,5R,7R,7aR)-5-hydroxy-7-methyl-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 360.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6888258000000005 |
| Inchi | InChI=1S/C16H24O9/c1-6-2-8(19)11-7(3-17)5-23-15(10(6)11)25-16-14(22)13(21)12(20)9(4-18)24-16/h3,5-6,8-16,18-22H,2,4H2,1H3/t6-,8-,9+,10-,11+,12+,13-,14+,15+,16-/m1/s1 |
| Smiles | C[C@@H]1C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C=O)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Beaucarnea Recurvata (Plant) Rel Props:Source_db:cmaup_ingredients