(2S,3R,5R)-2-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-ol
PubChem CID: 162969525
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 426.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3R,5R)-2-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H20Br4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKCGWMHGGUSMKL-CYMKESKFSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.236 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.408 |
| Compound Name | (2S,3R,5R)-2-[(R)-bromo-[(2S,3S,5R,6S)-3,5-dibromo-6-ethyloxan-2-yl]methyl]-5-[(1S)-1-bromoprop-2-ynyl]oxolan-3-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 567.811 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 563.815 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 567.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.692815599999999 |
| Inchi | InChI=1S/C15H20Br4O3/c1-3-7(16)12-6-10(20)15(22-12)13(19)14-9(18)5-8(17)11(4-2)21-14/h1,7-15,20H,4-6H2,2H3/t7-,8+,9-,10+,11-,12+,13-,14-,15-/m0/s1 |
| Smiles | CC[C@H]1[C@@H](C[C@@H]([C@H](O1)[C@@H]([C@@H]2[C@@H](C[C@@H](O2)[C@H](C#C)Br)O)Br)Br)Br |
| Nring | 2.0 |
| 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