(2S,3R,4S,5S,6R)-2-[2-[(2R,3S,3aS,5S,8R,8aR)-2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162990091
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(2R,3S,3aS,5S,8R,8aR)-2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C21H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQIOVWYOYSNXID-UWRNWCSGSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.799 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.342 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-[(2R,3S,3aS,5S,8R,8aR)-2,3,8-trihydroxy-8-(hydroxymethyl)-3-methyl-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9046550000000007 |
| Inchi | InChI=1S/C21H38O10/c1-19(2,31-18-17(27)16(26)15(25)13(8-22)30-18)10-4-5-21(29,9-23)12-7-14(24)20(3,28)11(12)6-10/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13+,14+,15+,16-,17+,18-,20-,21-/m0/s1 |
| Smiles | C[C@@]1([C@H]2C[C@H](CC[C@@]([C@@H]2C[C@H]1O)(CO)O)C(C)(C)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 Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients