[(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate
PubChem CID: 21579203
Connections displayed (default: 10).
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| Topological Polar Surface Area | 192.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 824.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C27H34O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QUOVAFRRTGRBRV-AFBUJPPUSA-N |
| Fcsp3 | 0.5185185185185185 |
| Logs | 0.224 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.07 |
| Compound Name | [(3S,4R,5R)-5-[[(2R,3S,4S,5R,6S)-6-(3,4-dimethoxyphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,4-dihydroxyoxolan-3-yl]methyl 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.195 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 582.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.611826365853662 |
| Inchi | InChI=1S/C27H34O14/c1-34-15-6-4-14(5-7-15)24(32)38-12-27(33)13-39-26(23(27)31)37-11-19-20(28)21(29)22(30)25(41-19)40-16-8-9-17(35-2)18(10-16)36-3/h4-10,19-23,25-26,28-31,33H,11-13H2,1-3H3/t19-,20-,21+,22-,23+,25-,26-,27-/m1/s1 |
| Smiles | COC1=CC=C(C=C1)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC4=CC(=C(C=C4)OC)OC)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients