(3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
PubChem CID: 162872781
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 732.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Molecular Formula | C21H28O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYHULTLAIDHNLO-DFLFWYGNSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.276 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.78 |
| Compound Name | (3aS,5aR,7S,8aR,9aR)-1,5,8-trimethylidene-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5a,6,7,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 408.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0042714000000013 |
| Inchi | InChI=1S/C21H28O8/c1-8-4-15-13(10(3)20(26)27-15)5-12-9(2)14(6-11(8)12)28-21-19(25)18(24)17(23)16(7-22)29-21/h11-19,21-25H,1-7H2/t11-,12-,13+,14-,15-,16+,17+,18-,19+,21+/m0/s1 |
| Smiles | C=C1C[C@H]2[C@H](C[C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(=C)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Verbascum Phlomoides (Plant) Rel Props:Source_db:cmaup_ingredients