(1R,2Z,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one
PubChem CID: 162935408
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 556.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2Z,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Molecular Formula | C15H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQSPZDBRESVYSL-CGKZUSNRSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.901 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.021 |
| Compound Name | (1R,2Z,4R,8R,9R,11R,12S)-1,9,12-trihydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 312.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.8598715999999997 |
| Inchi | InChI=1S/C15H20O7/c1-7-12-9(17)4-14(2)11(18)5-15(20,22-14)8(6-16)3-10(12)21-13(7)19/h3,9-12,16-18,20H,1,4-6H2,2H3/b8-3-/t9-,10-,11+,12-,14-,15-/m1/s1 |
| Smiles | C[C@]12C[C@H]([C@@H]3[C@@H](/C=C(\[C@](O1)(C[C@@H]2O)O)/CO)OC(=O)C3=C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Falcatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Iris Halophila (Plant) Rel Props:Source_db:cmaup_ingredients