[(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetate
PubChem CID: 162891599
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| Compound Synonyms | CHEMBL5172499 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.4 |
| Molecular Formula | C17H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTHUXYNZHYFQJD-RXHPXUBSSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -3.389 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.133 |
| Compound Name | [(1R,2S,6R,7S,10S,12R,14S)-10-hydroxy-14-methyl-5,9-dimethylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9272142000000003 |
| Inchi | InChI=1S/C17H20O6/c1-7-5-10(21-9(3)18)12-8(2)15(19)22-13(12)14-16(4)11(23-16)6-17(7,14)20/h10-14,20H,1-2,5-6H2,3-4H3/t10-,11+,12+,13-,14-,16+,17+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC(=C)[C@@]2(C[C@@H]3[C@]([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)(O3)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Incarnata (Plant) Rel Props:Source_db:cmaup_ingredients