[(1R,5S,7R)-4a,5-dihydroxy-4,7-dimethyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate
PubChem CID: 23304982
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,5S,7R)-4a,5-dihydroxy-4,7-dimethyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C18H28O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KPUSIQDGYABESP-WEIWQDMDSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.448 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.526 |
| Compound Name | [(1R,5S,7R)-4a,5-dihydroxy-4,7-dimethyl-1-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 420.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.36514820000000087 |
| Inchi | InChI=1S/C18H28O11/c1-7-6-26-16(28-15-13(24)12(23)11(22)9(5-19)27-15)14-17(3,29-8(2)20)4-10(21)18(7,14)25/h6,9-16,19,21-25H,4-5H2,1-3H3/t9-,10+,11-,12-,13-,14?,15+,16-,17-,18?/m1/s1 |
| Smiles | CC1=CO[C@@H](C2C1([C@H](C[C@@]2(C)OC(=O)C)O)O)O[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients