(1R,17S,20R)-7,9,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione
PubChem CID: 162967777
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 665.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,17S,20R)-7,9,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C20H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMSCFHZIWLRJQK-SMHULIPUSA-N |
| Fcsp3 | 0.3 |
| Logs | -4.009 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.476 |
| Compound Name | (1R,17S,20R)-7,9,20-trihydroxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2,4(13),6(11),7,9,14-hexaene-5,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 368.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 368.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.939403088888889 |
| Inchi | InChI=1S/C20H16O7/c1-20-3-2-13(22)19(27-20)11-6-9-10(7-15(11)26-20)17(24)12-4-8(21)5-14(23)16(12)18(9)25/h4-7,13,19,21-23H,2-3H2,1H3/t13-,19-,20-/m1/s1 |
| Smiles | C[C@]12CC[C@H]([C@H](O1)C3=CC4=C(C=C3O2)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ungernia Trisphaera (Plant) Rel Props:Source_db:cmaup_ingredients