(4S,6S,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione
PubChem CID: 51535441
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,6S,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C18H17ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYZWZEOGROVVHK-HBELNICQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.211 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.351 |
| Compound Name | (4S,6S,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-1(15),9,11,16,18-pentaene-2,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.071 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.071 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.3960422 |
| Inchi | InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14+,15-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](O2)/C=C\C=C\C(=O)CC3=C(C(=CC(=C3Cl)O)O)C(=O)O1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhodiola Kirilowii (Plant) Rel Props:Source_db:cmaup_ingredients