(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol
PubChem CID: 162981551
Connections displayed (default: 10).
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| Topological Polar Surface Area | 158.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 646.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C21H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PEAUDHPRFVHYFF-UWHMDJPZSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.312 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.294 |
| Compound Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8404558000000009 |
| Inchi | InChI=1S/C21H36O10/c1-20(2)9-4-5-21(20,3)12(6-9)31-19-17(27)15(25)14(24)11(30-19)8-28-18-16(26)13(23)10(7-22)29-18/h9-19,22-27H,4-8H2,1-3H3/t9-,10-,11+,12+,13-,14+,15-,16+,17+,18+,19-,21+/m0/s1 |
| Smiles | C[C@]12CC[C@H](C1(C)C)C[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](O4)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients