(E)-4-[(1S,3R,4S,6S)-3-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one
PubChem CID: 122187149
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| Compound Synonyms | CHEMBL3608832 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (E)-4-[(1S,3R,4S,6S)-3-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C19H30O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVZZOBJHAQCRIF-BUOSROCHSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.703 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.38 |
| Compound Name | (E)-4-[(1S,3R,4S,6S)-3-hydroxy-2,2,6-trimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxabicyclo[2.2.1]heptan-1-yl]but-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.189 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0160280000000006 |
| Inchi | InChI=1S/C19H30O9/c1-9(21)5-6-19-17(2,3)15(25)10(27-19)7-18(19,4)28-16-14(24)13(23)12(22)11(8-20)26-16/h5-6,10-16,20,22-25H,7-8H2,1-4H3/b6-5+/t10-,11+,12+,13-,14+,15-,16-,18-,19-/m0/s1 |
| Smiles | CC(=O)/C=C/[C@]12[C@@](C[C@H](O1)[C@@H](C2(C)C)O)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Balansae (Plant) Rel Props:Source_db:cmaup_ingredients