4,5-Epoxovatodiolide
PubChem CID: 25015150
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| Compound Synonyms | 4,5-Epoxovatodiolide, CHEMBL512146 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKZBZZYALRNEFE-IWCRVHLMSA-N |
| Fcsp3 | 0.6 |
| Logs | -4.484 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.814 |
| Compound Name | 4,5-Epoxovatodiolide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.550323400000001 |
| Inchi | InChI=1S/C20H24O5/c1-11-8-14-10-13(19(22)23-14)4-5-17-20(3,25-17)7-6-15-12(2)18(21)24-16(15)9-11/h9-10,14-17H,2,4-8H2,1,3H3/b11-9+/t14-,15-,16+,17-,20+/m1/s1 |
| Smiles | C/C/1=C\[C@H]2[C@H](CC[C@]3([C@H](O3)CCC4=C[C@@H](C1)OC4=O)C)C(=C)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anisomeles Indica (Plant) Rel Props:Source_db:cmaup_ingredients