(1R,2R,4S,5S,6S,9R,10S,13S,16R)-2,6,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-dione
PubChem CID: 90670220
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| Compound Synonyms | CHEMBL3233981 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,4S,5S,6S,9R,10S,13S,16R)-2,6,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VPRDWKJWOJFIQB-IRSUTTNJSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.707 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.489 |
| Compound Name | (1R,2R,4S,5S,6S,9R,10S,13S,16R)-2,6,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1028156000000005 |
| Inchi | InChI=1S/C20H28O6/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/h11-15,17,21,23-24,26H,1,4-8H2,2-3H3/t11-,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]2CC(=O)[C@H]([C@H]3O)C(=C)C4=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