(1S,2R,5R,7R,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol
PubChem CID: 162949934
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| Topological Polar Surface Area | 47.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5R,7R,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H23BrO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAWMXSKLDOVARM-WBDGJRKNSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.991 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.638 |
| Compound Name | (1S,2R,5R,7R,9R,10S,12S)-5-bromo-2,4,4,10-tetramethyl-3,8,14-trioxatetracyclo[7.3.1.17,10.02,7]tetradecan-12-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 346.078 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.078 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 347.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9883437999999996 |
| Inchi | InChI=1S/C15H23BrO4/c1-12(2)10(16)7-15-14(4,19-12)8-5-11(18-15)13(3,20-15)6-9(8)17/h8-11,17H,5-7H2,1-4H3/t8-,9-,10+,11+,13-,14+,15+/m0/s1 |
| Smiles | C[C@]12C[C@@H]([C@@H]3C[C@H]1O[C@@]4([C@@]3(OC([C@@H](C4)Br)(C)C)C)O2)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Atropubescens (Plant) Rel Props:Source_db:cmaup_ingredients