(3R,5S,8R,9R,10R,13S)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-5,9,10,13-tetrol
PubChem CID: 5321887
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| Topological Polar Surface Area | 80.9 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,5S,8R,9R,10R,13S)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-5,9,10,13-tetrol |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C20H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMWULVIPGFAKFN-BVHQSCAPSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.058 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.61 |
| Compound Name | (3R,5S,8R,9R,10R,13S)-8,12,15,15-tetramethyl-4-methylidenetricyclo[9.3.1.03,8]pentadec-11-ene-5,9,10,13-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 336.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4805264000000005 |
| Inchi | InChI=1S/C20H32O4/c1-10-13-8-12-9-15(22)11(2)16(19(12,3)4)17(23)18(24)20(13,5)7-6-14(10)21/h12-15,17-18,21-24H,1,6-9H2,2-5H3/t12?,13-,14+,15+,17-,18+,20-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3CC(C2(C)C)C[C@@H]1O)O)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients