Laevigatlactone D
PubChem CID: 46211201
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| Compound Synonyms | LAEVIGATLACTONE D, CHEMBL1095268 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | DXNWAXUHRVOQGY-APCNEZGLSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Compound Name | Laevigatlactone D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1E,5E,9E,11R,12R)-11-hydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,5,9-trien-14-one |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Esol | -4.1298334 |
| Inchi | InChI=1S/C20H30O3/c1-14(2)20-12-11-17(19(22)23-20)10-6-8-15(3)7-5-9-16(4)13-18(20)21/h7,10,13-14,18,21H,5-6,8-9,11-12H2,1-4H3/b15-7+,16-13+,17-10+/t18-,20-/m1/s1 |
| Smiles | C/C/1=C\CC/C(=C/[C@H]([C@@]2(CC/C(=C\CC1)/C(=O)O2)C(C)C)O)/C |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 3.0 |
| Molecular Formula | C20H30O3 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients