(1R,2R,4S,5S,6R,9R,10S,12S,13R,16R)-2,6,12,16-tetrahydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
PubChem CID: 90670211
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| Compound Synonyms | CHEMBL3233969 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4S,5S,6R,9R,10S,12S,13R,16R)-2,6,12,16-tetrahydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.2 |
| Molecular Formula | C20H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | INCMDIJYMIPCKW-CQPSFOOVSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.833 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.108 |
| Compound Name | (1R,2R,4S,5S,6R,9R,10S,12S,13R,16R)-2,6,12,16-tetrahydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | -2.1846148000000007 |
| Inchi | InChI=1S/C20H30O6/c1-9-15-10(22)6-12-18(2)5-4-13(23)19(3,8-21)11(18)7-14(24)20(12,16(9)25)17(15)26/h10-15,17,21-24,26H,1,4-8H2,2-3H3/t10-,11-,12-,13+,14+,15+,17+,18+,19+,20-/m0/s1 |
| Smiles | C[C@@]12CC[C@H]([C@]([C@H]1C[C@H]([C@]34[C@H]2C[C@@H]([C@H]([C@H]3O)C(=C)C4=O)O)O)(C)CO)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