[(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate
PubChem CID: 6325057
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 168.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C21H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVGRLUFDUYUKBV-MOVZCFDQSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.582 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.026 |
| Compound Name | [(1S,5S,6S,7S)-10-[[(2R,3R,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-5-(hydroxymethyl)-3,8-dioxatricyclo[4.4.0.02,4]dec-9-en-7-yl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6582512000000011 |
| Inchi | InChI=1S/C21H32O11/c1-9(2)3-13(25)31-19-15-14(17-18(32-17)21(15,27)8-23)10(6-28-19)7-29-20-16(26)12(24)4-11(5-22)30-20/h6,9,11-12,14-20,22-24,26-27H,3-5,7-8H2,1-2H3/t11-,12-,14+,15+,16+,17?,18?,19-,20+,21+/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C3C([C@]2(CO)O)O3)C(=CO1)CO[C@H]4[C@@H]([C@H](C[C@H](O4)CO)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients