2-[(2S,3aR,5R,6S,8aR)-6-hydroxy-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate
PubChem CID: 21636224
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(2S,3aR,5R,6S,8aR)-6-hydroxy-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C21H29O9- |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVARJRSZLKCXMI-DFLFWYGNSA-M |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.48 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.126 |
| Compound Name | 2-[(2S,3aR,5R,6S,8aR)-6-hydroxy-3,8-dimethylidene-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.181 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 425.181 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 425.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4628148000000007 |
| Inchi | InChI=1S/C21H30O9/c1-8-4-14(23)13(10(3)20(27)28)5-12-9(2)15(6-11(8)12)29-21-19(26)18(25)17(24)16(7-22)30-21/h11-19,21-26H,1-7H2,(H,27,28)/p-1/t11-,12-,13+,14-,15-,16+,17+,18-,19+,21+/m0/s1 |
| Smiles | C=C1C[C@@H]([C@H](C[C@@H]2[C@H]1C[C@@H](C2=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C)C(=O)[O-])O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbascum Phlomoides (Plant) Rel Props:Source_db:cmaup_ingredients