(1R,2R,5S,9S,10S,11R,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one
PubChem CID: 145954206
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| Compound Synonyms | CHEMBL4170271 |
|---|---|
| Topological Polar Surface Area | 99.5 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2R,5S,9S,10S,11R,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C15H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVTVTJZYCQMZFX-CQWRAAPUSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,2R,5S,9S,10S,11R,12R,13S)-2,11,12-trihydroxy-2,11-dimethyl-6-methylidene-8,14-dioxatetracyclo[8.4.0.01,13.05,9]tetradecan-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.126 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 296.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 296.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1857777999999997 |
| Inchi | InChI=1S/C15H20O6/c1-6-7-4-5-13(2,18)15-9(8(7)20-12(6)17)14(3,19)10(16)11(15)21-15/h7-11,16,18-19H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14+,15+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@H]([C@]3(C)O)O)OC(=O)C2=C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients