CID 163092029
PubChem CID: 163092029
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(1R,3S,6S,9R,10R)-3,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DQHNNRWINMUZIY-UHZRXMQZSA-N |
| Fcsp3 | 0.85 |
| Logs | -3.815 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.851 |
| Compound Name | CID 163092029 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9977264000000003 |
| Inchi | InChI=1S/C20H32O4/c1-13(2)15(21)6-9-18(5)12-19-14(3)16(22)7-8-17(19,4)10-11-20(18,23)24-19/h13,16,22-23H,3,6-12H2,1-2,4-5H3/t16-,17-,18+,19-,20+/m0/s1 |
| Smiles | CC(C)C(=O)CC[C@@]1(C[C@]23C(=C)[C@H](CC[C@]2(CC[C@]1(O3)O)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients