2-[(1S,4S,5S,6R,9R)-5-(carboxymethyl)-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid
PubChem CID: 10903769
Connections displayed (default: 10).
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| Topological Polar Surface Area | 74.6 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 592.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1S,4S,5S,6R,9R)-5-(carboxymethyl)-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HCPXZHYBGWPADB-CHGCTZGBSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.396 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.81 |
| Compound Name | 2-[(1S,4S,5S,6R,9R)-5-(carboxymethyl)-5-methyl-10-methylidene-4-tricyclo[7.2.1.01,6]dodecanyl]-2-methylpropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.097528 |
| Inchi | InChI=1S/C20H30O4/c1-12-9-20-8-7-14(18(2,3)17(23)24)19(4,11-16(21)22)15(20)6-5-13(12)10-20/h13-15H,1,5-11H2,2-4H3,(H,21,22)(H,23,24)/t13-,14-,15+,19-,20-/m1/s1 |
| Smiles | C[C@@]1([C@@H]2CC[C@@H]3C[C@@]2(CC[C@@H]1C(C)(C)C(=O)O)CC3=C)CC(=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Agallocha (Plant) Rel Props:Source_db:cmaup_ingredients