(1R,4R,6R,9E,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.04,6]hexadeca-9,13-diene-13-carboxylic acid
PubChem CID: 72707966
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 70.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 588.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,6R,9E,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.04,6]hexadeca-9,13-diene-13-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H30O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GYVWBONNSNJEBB-WTVWKVFOSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.865 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.106 |
| Compound Name | (1R,4R,6R,9E,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.04,6]hexadeca-9,13-diene-13-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Esol | -3.9833271999999997 |
| Inchi | InChI=1S/C20H30O4/c1-12-5-7-16(21)13(18(22)23)11-15-14(19(15,2)3)9-10-20(4)17(24-20)8-6-12/h5,11,14-17,21H,6-10H2,1-4H3,(H,22,23)/b12-5+,13-11-/t14-,15-,16+,17-,20-/m1/s1 |
| Smiles | C/C/1=C\C[C@@H](/C(=C/[C@@H]2[C@H](C2(C)C)CC[C@@]3([C@H](O3)CC1)C)/C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acridocarpus Vivy (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Donisii (Plant) Rel Props:Source_db:cmaup_ingredients