(1S,4S,6S,9R,11S,14S)-14-bromo-9-ethenyl-4,9,11,15,15-pentamethyl-5,10-dioxatricyclo[9.4.0.04,6]pentadecane
PubChem CID: 162972275
Connections displayed (default: 10).
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| Topological Polar Surface Area | 21.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,6S,9R,11S,14S)-14-bromo-9-ethenyl-4,9,11,15,15-pentamethyl-5,10-dioxatricyclo[9.4.0.04,6]pentadecane |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C20H33BrO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJKFHIRVWBSMNS-GJCUDGATSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.373 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.237 |
| Compound Name | (1S,4S,6S,9R,11S,14S)-14-bromo-9-ethenyl-4,9,11,15,15-pentamethyl-5,10-dioxatricyclo[9.4.0.04,6]pentadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.166 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.166 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 385.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3763932 |
| Inchi | InChI=1S/C20H33BrO2/c1-7-18(4)11-10-16-20(6,22-16)12-8-14-17(2,3)15(21)9-13-19(14,5)23-18/h7,14-16H,1,8-13H2,2-6H3/t14-,15-,16-,18-,19-,20-/m0/s1 |
| Smiles | C[C@@]1(CC[C@H]2[C@@](O2)(CC[C@@H]3[C@@](O1)(CC[C@@H](C3(C)C)Br)C)C)C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Thevetia Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients