Carabranolide
PubChem CID: 53325864
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Carabranolide, ((2S)-4-((3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa(f)(1)benzofuran-5-yl)butan-2-yl) acetate, [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate, CHEMBL1644100 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S)-4-[(3aR,4aS,5S,5aR,6aR)-4a,5a-dimethyl-3-methylidene-2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopropa[f][1]benzofuran-5-yl]butan-2-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C18H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | USWATMHRMOTLRP-XUNGLMTJSA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.073 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.796 |
| Compound Name | Carabranolide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5957924 |
| Inchi | InChI=1S/C18H26O4/c1-10(21-12(3)19)6-7-15-17(4)8-13-11(2)16(20)22-14(13)9-18(15,17)5/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13+,14+,15-,17-,18+/m0/s1 |
| Smiles | C[C@@H](CC[C@H]1[C@]2([C@@]1(C[C@@H]3[C@H](C2)C(=C)C(=O)O3)C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Faberi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all