[(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,7,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate
PubChem CID: 11452603
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| Compound Synonyms | CHEMBL4172402 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 749.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,7,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | -0.1 |
| Molecular Formula | C22H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNHZNTQMUDZLBA-WJISHZKOSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.89 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.415 |
| Compound Name | [(1S,3R,4R,6R,7R,8R,10S,13R,14R,16R)-4,6,7,14,16-pentahydroxy-5,5,14-trimethyl-9-methylidene-3-tetracyclo[11.2.1.01,10.04,8]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.215343400000001 |
| Inchi | InChI=1S/C22H34O7/c1-10-12-6-7-13-17(25)21(12,9-20(13,5)27)8-14(29-11(2)23)22(28)15(10)16(24)18(26)19(22,3)4/h12-18,24-28H,1,6-9H2,2-5H3/t12-,13+,14+,15+,16+,17+,18-,20+,21-,22+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@]23C[C@@]([C@@H]([C@H]2O)CC[C@H]3C(=C)[C@H]4[C@]1(C([C@H]([C@@H]4O)O)(C)C)O)(C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Molle (Plant) Rel Props:Source_db:cmaup_ingredients