(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]propane-1,3-diol
PubChem CID: 162891500
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]propane-1,3-diol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C30H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HWOVOVPIJPKUFP-JMSSLMJNSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.121 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.299 |
| Compound Name | (1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2-methoxyphenoxy]propane-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 556.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 556.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 556.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.451069600000002 |
| Inchi | InChI=1S/C30H36O10/c1-36-25-12-18(5-7-22(25)33)29(35)28(15-32)40-24-9-4-17(11-27(24)38-3)10-20-16-39-30(21(20)14-31)19-6-8-23(34)26(13-19)37-2/h4-9,11-13,20-21,28-35H,10,14-16H2,1-3H3/t20-,21-,28+,29+,30+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)O[C@H](CO)[C@@H](C4=CC(=C(C=C4)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Kirinense (Plant) Rel Props:Source_db:cmaup_ingredients