methyl (1R,8S,9S,10R,12R)-9-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-10-carboxylate
PubChem CID: 21625634
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 244.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | methyl (1R,8S,9S,10R,12R)-9-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-10-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C33H46O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBQVGXLPTJJJCH-FXVXIALZSA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.006 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.277 |
| Compound Name | methyl (1R,8S,9S,10R,12R)-9-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-10-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 698.279 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.279 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 698.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.954543204081632 |
| Inchi | InChI=1S/C33H46O16/c1-32(16(28(41)43-3)9-21-33(2)15(29(42)49-21)5-4-6-20(32)33)10-17(14-7-8-44-12-14)46-31-27(40)25(38)23(36)19(48-31)13-45-30-26(39)24(37)22(35)18(11-34)47-30/h5,7-8,12,16-27,30-31,34-40H,4,6,9-11,13H2,1-3H3/t16-,17+,18+,19+,20-,21+,22+,23+,24-,25-,26+,27+,30+,31+,32+,33-/m0/s1 |
| Smiles | C[C@@]1([C@@H]2CCC=C3[C@@]2([C@@H](C[C@H]1C(=O)OC)OC3=O)C)C[C@H](C4=COC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients