(1S,2Z,4R,8R,9R,11Z,13R)-9,13-dihydroxy-2-methyl-7-methylidene-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-diene-6,14-dione
PubChem CID: 145950645
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| Compound Synonyms | CHEMBL4174885 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2Z,4R,8R,9R,11Z,13R)-9,13-dihydroxy-2-methyl-7-methylidene-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-diene-6,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QVSVHUPBAYBNPB-VJKXATHLSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.115 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.603 |
| Compound Name | (1S,2Z,4R,8R,9R,11Z,13R)-9,13-dihydroxy-2-methyl-7-methylidene-13-propan-2-yl-5,15-dioxatricyclo[9.4.2.04,8]heptadeca-2,11(17)-diene-6,14-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.984916400000001 |
| Inchi | InChI=1S/C20H26O6/c1-10(2)20(24)9-13-5-6-15(26-19(20)23)11(3)7-16-17(14(21)8-13)12(4)18(22)25-16/h5,7,10,14-17,21,24H,4,6,8-9H2,1-3H3/b11-7-,13-5-/t14-,15+,16-,17-,20-/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H](C/C/3=C/C[C@@H]1OC(=O)[C@@](C3)(C(C)C)O)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schkuhria Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tarchonanthus Camphoratus (Plant) Rel Props:Source_db:cmaup_ingredients