CID 6436290
PubChem CID: 6436290
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| Compound Synonyms | Acantholide, NSC 277282, AKOS040747756, Propanoic acid, 2-methyl-, 6-formyl-2,3,3a,4,5,8,9,11a-octahydro-4-hydroxy-10-methyl-3-methylene-2-oxocyclodeca(b)furan-5-yl ester, (3aR-(3aR*,4S*,5S*,6E,10E,11aR*))- |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 642.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3aR,4S,5S,6E,10Z,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWYCMNPDBWRCKB-VRPNJRMNSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.445 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.992 |
| Compound Name | CID 6436290 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -2.762949 |
| Inchi | InChI=1S/C19H24O6/c1-10(2)18(22)25-17-13(9-20)7-5-6-11(3)8-14-15(16(17)21)12(4)19(23)24-14/h7-10,14-17,21H,4-6H2,1-3H3/b11-8-,13-7-/t14-,15+,16+,17+/m1/s1 |
| Smiles | C/C/1=C/[C@@H]2[C@@H]([C@@H]([C@H](/C(=C\CC1)/C=O)OC(=O)C(C)C)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acanthospermum Glabratum (Plant) Rel Props:Source_db:cmaup_ingredients