(1R,4R,6R,8S,9R,10R,11S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,8,11,13,15-pentol
PubChem CID: 145975831
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4204656 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,4R,6R,8S,9R,10R,11S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,8,11,13,15-pentol |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H32O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RDYXDCHRHSTMLE-MBYPHNFESA-N |
| Fcsp3 | 0.9 |
| Logs | -2.984 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.052 |
| Compound Name | (1R,4R,6R,8S,9R,10R,11S,13R,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,8,11,13,15-pentol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 352.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3403202 |
| Inchi | InChI=1S/C20H32O5/c1-10-16(24)19-6-5-12-17(2,3)13(22)7-14(23)18(12,4)15(19)11(21)8-20(10,25)9-19/h11-16,21-25H,1,5-9H2,2-4H3/t11-,12+,13+,14-,15-,16+,18-,19+,20-/m0/s1 |
| Smiles | C[C@@]12[C@H](CC[C@]34[C@H]1[C@H](C[C@](C3)(C(=C)[C@H]4O)O)O)C([C@@H](C[C@@H]2O)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Scoparius (Plant) Rel Props:Source_db:cmaup_ingredients