Cespitulactone A Monoacetate
PubChem CID: 44410615
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | cespitulactone A monoacetate, ((1R,6S,7E,12S)-8,14,14-trimethyl-4-methylidene-10,13-dioxo-11-oxabicyclo(10.2.2)hexadec-7-en-6-yl) acetate, [(1R,6S,7E,12S)-8,14,14-trimethyl-4-methylidene-10,13-dioxo-11-oxabicyclo[10.2.2]hexadec-7-en-6-yl] acetate, CHEMBL207878 |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 628.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,5E,7S,12R)-5,13,13-trimethyl-9-methylidene-3,14-dioxo-2-oxabicyclo[10.2.2]hexadec-5-en-7-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNJSOSQFSVHRRK-PCXFWWQXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.195 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.49 |
| Compound Name | Cespitulactone A Monoacetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.040589200000001 |
| Inchi | InChI=1S/C21H30O5/c1-13-6-7-16-8-9-18(20(24)21(16,4)5)26-19(23)12-14(2)11-17(10-13)25-15(3)22/h11,16-18H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,18+/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CC[C@@H](C(=O)C2(C)C)OC(=O)C1)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Debregeasia Salicifolia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Heterophragma Quadriloculare (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Microphyllum (Plant) Rel Props:Source_db:npass_chem_all