(2S)-3-[[(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl]oxy]-2-methyl-3-oxopropanoic acid
PubChem CID: 163007346
Connections displayed (default: 10).
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| Topological Polar Surface Area | 130.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 748.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-3-[[(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl]oxy]-2-methyl-3-oxopropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H23ClO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KCCZVNWVTKPUHZ-IKYBHFBFSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.442 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.464 |
| Compound Name | (2S)-3-[[(3aR,4S,6aR,8S,9S,9aS,9bS)-9-(chloromethyl)-8,9-dihydroxy-3,6-dimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl]oxy]-2-methyl-3-oxopropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.108 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.108 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6804956000000004 |
| Inchi | InChI=1S/C19H23ClO8/c1-7-4-11(27-18(25)9(3)16(22)23)13-8(2)17(24)28-15(13)14-10(7)5-12(21)19(14,26)6-20/h9-15,21,26H,1-2,4-6H2,3H3,(H,22,23)/t9-,10-,11-,12-,13+,14-,15-,19+/m0/s1 |
| Smiles | C[C@@H](C(=O)O)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Taliensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Plumbago Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scutellaria Discolor (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Xylopia Columbiana (Plant) Rel Props:Source_db:cmaup_ingredients