(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-10-hydroxydec-8-en-4,6-diyn-3-yl]oxyoxane-3,4,5-triol
PubChem CID: 163015526
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| Topological Polar Surface Area | 179.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 759.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-10-hydroxydec-8-en-4,6-diyn-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.5 |
| Molecular Formula | C21H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GSJDAQQWMTXNPK-PHTIMLHRSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.102 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.636 |
| Compound Name | (2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(E,3S)-10-hydroxydec-8-en-4,6-diyn-3-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.5857520000000009 |
| Inchi | InChI=1S/C21H30O11/c1-2-13(8-6-4-3-5-7-9-22)31-19-17(26)16(25)15(24)14(32-19)10-29-20-18(27)21(28,11-23)12-30-20/h5,7,13-20,22-28H,2,9-12H2,1H3/b7-5+/t13-,14+,15+,16-,17+,18-,19+,20+,21+/m0/s1 |
| Smiles | CC[C@@H](C#CC#C/C=C/CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@](CO2)(CO)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Atractylodes Lancea (Plant) Rel Props:Source_db:cmaup_ingredients