Laevigatlactone A
PubChem CID: 46211199
Connections displayed (default: 10).
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| Compound Synonyms | LAEVIGATLACTONE A, CHEMBL1094606 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1E,5E,9R,10E,12R)-9-hydroxy-5,9-dimethyl-12-propan-2-yl-13-oxabicyclo[10.2.2]hexadeca-1,5,10-trien-14-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C20H30O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GZRPXVDWKSUPJN-OBGGUUELSA-N |
| Fcsp3 | 0.65 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Laevigatlactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.2180333999999995 |
| Inchi | InChI=1S/C20H30O3/c1-15(2)20-12-10-17(18(21)23-20)9-5-7-16(3)8-6-11-19(4,22)13-14-20/h8-9,13-15,22H,5-7,10-12H2,1-4H3/b14-13+,16-8+,17-9+/t19-,20+/m1/s1 |
| Smiles | C/C/1=C\CC[C@@](/C=C/[C@@]2(CC/C(=C\CC1)/C(=O)O2)C(C)C)(C)O |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Laevigatus (Plant) Rel Props:Source_db:cmaup_ingredients