[(3aR,4S,6aR,8R,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate
PubChem CID: 44567547
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| Compound Synonyms | CHEMBL465053 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aR,4S,6aR,8R,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C19H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NPBDPFOGSVKPOK-MKQGLTGQSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -1.871 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.616 |
| Compound Name | [(3aR,4S,6aR,8R,9aR,9bR)-8-hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2,3-dihydroxy-2-methylpropanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7155428000000004 |
| Inchi | InChI=1S/C19H24O7/c1-8-5-13(25-18(23)19(4,24)7-20)15-10(3)17(22)26-16(15)14-9(2)12(21)6-11(8)14/h11-16,20-21,24H,1-3,5-7H2,4H3/t11-,12+,13-,14-,15+,16+,19?/m0/s1 |
| Smiles | CC(CO)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](C(=C)[C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saussurea Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all