[(1S,3R,4R,6S,8S,9S,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 5318531
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,6S,8S,9S,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C22H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NXCYBYJXCJWMRY-AOKPVCRJSA-N |
| Fcsp3 | 0.9545454545454546 |
| Logs | -3.206 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.418 |
| Compound Name | [(1S,3R,4R,6S,8S,9S,10R,13R,14R,16R)-3,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7948426000000004 |
| Inchi | InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20+,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@]4([C@H]([C@@]3(C)O)C[C@@H](C4(C)C)O)O)O)C[C@@]2(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rhododendron Simsii (Plant) Rel Props:Source_db:cmaup_ingredients