(1R,4R,6R,8R,9Z,11E,15S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-9,11,16,18-tetraene-2,13-dione
PubChem CID: 163028774
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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 | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,6R,8R,9Z,11E,15S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-9,11,16,18-tetraene-2,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C18H19ClO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYGYNVZNSSTDLJ-XLUAVMMLSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.439 |
| Rotatable Bond Count | 0.0 |
| Logd | -0.718 |
| Compound Name | (1R,4R,6R,8R,9Z,11E,15S)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.06,8]nonadeca-9,11,16,18-tetraene-2,13-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.087 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.087 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.2166414000000003 |
| Inchi | InChI=1S/C18H19ClO6/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/h2-5,8-9,11,14-16,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,11+,14-,15-,16-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](O2)/C=C\C=C\C(=O)C[C@H]3[C@H](C(=CC(=C3Cl)O)O)C(=O)O1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Joannesia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients