(2R,4R,8S,9S,13R)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
PubChem CID: 101320276
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 | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,4R,8S,9S,13R)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C20H28O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZEJPAGUQDRCOG-BPZPMHDPSA-N |
| Fcsp3 | 0.7 |
| Logs | -2.732 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.842 |
| Compound Name | (2R,4R,8S,9S,13R)-2,8-dihydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione |
| Prediction Hob Swissadme | 0.0 |
| 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 | -3.1611280000000006 |
| Inchi | InChI=1S/C20H28O4/c1-11-12-5-6-16(22)20(4)15(19(2,3)8-7-17(20)23)10-14(21)13(9-12)18(11)24/h9,12,14-15,17,21,23H,1,5-8,10H2,2-4H3/t12-,14-,15-,17+,20-/m1/s1 |
| Smiles | C[C@@]12[C@H](CCC([C@H]1C[C@H](C3=C[C@@H](CCC2=O)C(=C)C3=O)O)(C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients