(1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid
PubChem CID: 162848622
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWGIPADQEWDBDL-XORXTNINSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.159 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.913 |
| Compound Name | (1R,4S,5S,9S,10S,13R)-5,9-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.493728 |
| Inchi | InChI=1S/C20H28O4/c1-12-13-5-6-15-18(2)8-4-9-19(3,17(22)23)14(18)7-10-20(15,11-13)24-16(12)21/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14+,15+,18+,19+,20-/m1/s1 |
| Smiles | C[C@]12CCC[C@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C(=O)O4)(C)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Aurea (Plant) Rel Props:Source_db:cmaup_ingredients