4beta-Acetoxy-9beta-10beta-15alpha-trihydroxyprobotrydial
PubChem CID: 44584588
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| Compound Synonyms | 4beta-acetoxy-9beta-10beta-15alpha-trihydroxyprobotrydial, CHEMBL515327, CHEBI:197804, 4beta-acetoxy-10beta,15alpha-dihydroxyprobotryane, [(1R,2R,3R,4R,7R,8S,10R,11R)-2,3,11-trihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2R,3R,4R,7R,8S,10R,11R)-2,3,11-trihydroxy-4,6,6,10-tetramethyl-8-tricyclo[5.3.1.04,11]undecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H28O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XEUSNZUHUUORTO-SJSNFWCWSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.101 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.454 |
| Compound Name | 4beta-Acetoxy-9beta-10beta-15alpha-trihydroxyprobotrydial |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 312.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 312.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.482817200000001 |
| Inchi | InChI=1S/C17H28O5/c1-8-6-10(22-9(2)18)13-15(3,4)7-16(5)14(20)12(19)11(8)17(13,16)21/h8,10-14,19-21H,6-7H2,1-5H3/t8-,10+,11-,12-,13+,14+,16-,17-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]([C@@H]2[C@@]3([C@H]1[C@H]([C@@H]([C@]3(CC2(C)C)C)O)O)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Hookeri (Plant) Rel Props:Source_db:cmaup_ingredients