(2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 5318405
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| Compound Synonyms | MEGxp0_001360, ACon1_001300, NCGC00180654-01 |
|---|---|
| Topological Polar Surface Area | 164.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C29H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPFUJZSUCOTGBP-IARMRDIWSA-N |
| Fcsp3 | 0.5862068965517241 |
| Logs | -3.939 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.447 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2,6-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 594.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5505105714285725 |
| Inchi | InChI=1S/C29H38O13/c1-34-17-6-13(7-18(35-2)27(17)38-5)25-15-11-40-26(16(15)12-39-25)14-8-19(36-3)28(20(9-14)37-4)42-29-24(33)23(32)22(31)21(10-30)41-29/h6-9,15-16,21-26,29-33H,10-12H2,1-5H3/t15?,16?,21-,22-,23+,24-,25?,26?,29+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3COC(C3CO2)C4=CC(=C(C(=C4)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients