(1R,4R,9S,10S,13R)-5,5-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-9-carboxylic acid
PubChem CID: 163045593
Connections displayed (default: 10).
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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 | 621.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,9S,10S,13R)-5,5-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-9-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YTYYSFAKASQGGQ-TUYGXSOUSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.607 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.178 |
| Compound Name | (1R,4R,9S,10S,13R)-5,5-dimethyl-14-methylidene-15-oxo-16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-9-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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.493728 |
| Inchi | InChI=1S/C20H28O4/c1-12-13-5-6-15-19(11-13,24-16(12)21)10-7-14-18(2,3)8-4-9-20(14,15)17(22)23/h13-15H,1,4-11H2,2-3H3,(H,22,23)/t13-,14-,15-,19-,20+/m1/s1 |
| Smiles | CC1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)C(=C)C(=O)O4)C(=O)O)C |
| 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