(1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol
PubChem CID: 163188222
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C31H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCXGTSCVCJANHX-XKIICCMRSA-N |
| Fcsp3 | 0.3548387096774194 |
| Logs | -4.02 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.939 |
| Compound Name | (1R,2S)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[(2S,3S)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2,6-dimethoxyphenoxy]propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 584.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.215274457142859 |
| Inchi | InChI=1S/C31H36O11/c1-37-23-12-18(7-8-22(23)35)28(36)27(16-34)41-31-25(39-3)13-19(14-26(31)40-4)29-21(15-33)20-10-17(6-5-9-32)11-24(38-2)30(20)42-29/h5-8,10-14,21,27-29,32-36H,9,15-16H2,1-4H3/b6-5+/t21-,27+,28-,29-/m1/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)O[C@@H](CO)[C@@H](C4=CC(=C(C=C4)O)OC)O)OC)/C=C/CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kirinense (Plant) Rel Props:Source_db:cmaup_ingredients