(1R,2R,4S,6R,9R,10S,11R,12R,13S,16R)-2,6,11,12,16-pentahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID: 90670210
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| Compound Synonyms | CHEMBL3233968 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 673.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,6R,9R,10S,11R,12R,13S,16R)-2,6,11,12,16-pentahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHHUTHDDJUCFLY-NDPAXDDUSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.641 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.287 |
| Compound Name | (1R,2R,4S,6R,9R,10S,11R,12R,13S,16R)-2,6,11,12,16-pentahydroxy-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.055314800000001 |
| Inchi | InChI=1S/C20H30O6/c1-8-12-13(23)14(24)15-19(4)6-5-10(21)18(2,3)9(19)7-11(22)20(15,16(8)25)17(12)26/h9-15,17,21-24,26H,1,5-7H2,2-4H3/t9-,10-,11-,12-,13-,14+,15+,17-,19-,20-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C([C@H]1C[C@H]([C@]34[C@H]2[C@H]([C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)O)(C)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients