methyl (1R,8S,9S,10R,12R)-9-[(2R)-2-(furan-3-yl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-9,12-dimethyl-3-oxo-2-oxatricyclo[6.3.1.04,12]dodec-4-ene-10-carboxylate
PubChem CID: 21625635
Connections displayed (default: 10).
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| Topological Polar Surface Area | 165.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| 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-(hydroxymethyl)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 | 1.2 |
| Molecular Formula | C27H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMDFFEJAGQDGJG-BASNXHBHSA-N |
| Fcsp3 | 0.7037037037037037 |
| Logs | -3.658 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.77 |
| 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-(hydroxymethyl)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 | 536.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 536.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5173272210526334 |
| Inchi | InChI=1S/C27H36O11/c1-26(15(23(32)34-3)9-19-27(2)14(24(33)38-19)5-4-6-18(26)27)10-16(13-7-8-35-12-13)36-25-22(31)21(30)20(29)17(11-28)37-25/h5,7-8,12,15-22,25,28-31H,4,6,9-11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-,22+,25+,26+,27-/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)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients