[(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate
PubChem CID: 21579206
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 201.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Inchi Key | CYCDWLJKDQJNEU-HOMHNTCQSA-N |
| Fcsp3 | 0.5357142857142857 |
| Rotatable Bond Count | 13.0 |
| Heavy Atom Count | 43.0 |
| Compound Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.205 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 857.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 612.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,4R,5R)-3,4-dihydroxy-5-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3,4,5-trimethoxyphenoxy)oxan-2-yl]methoxy]oxolan-3-yl]methyl 4-methoxybenzoate |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -2.703013827906979 |
| Inchi | InChI=1S/C28H36O15/c1-35-15-7-5-14(6-8-15)25(33)40-12-28(34)13-41-27(24(28)32)39-11-19-20(29)21(30)22(31)26(43-19)42-16-9-17(36-2)23(38-4)18(10-16)37-3/h5-10,19-22,24,26-27,29-32,34H,11-13H2,1-4H3/t19-,20-,21+,22-,24+,26-,27-,28-/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)OC)O)O)O)O |
| Xlogp | -0.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C28H36O15 |
- 1. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients