(2R,3S,4S,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol
PubChem CID: 6324881
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C19H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPSJMBKZSUTYNF-YFDGBNAXSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -1.128 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.843 |
| Compound Name | (2R,3S,4S,5R,6S)-2-[[(2R,3R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(4-hydroxy-3,5-dimethoxyphenoxy)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 464.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7992540000000008 |
| Inchi | InChI=1S/C19H28O13/c1-27-9-3-8(4-10(28-2)12(9)21)31-17-15(24)14(23)13(22)11(32-17)5-29-18-16(25)19(26,6-20)7-30-18/h3-4,11,13-18,20-26H,5-7H2,1-2H3/t11-,13-,14+,15-,16+,17-,18-,19?/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H](C(CO3)(CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Canthium Berberidifolium (Plant) Rel Props:Source_db:cmaup_ingredients