[(2R,3aS,5R,7S,8R,9aR)-7-bromo-5-[(1S)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-furo[3,2-b]oxocin-8-yl] acetate
PubChem CID: 162953956
Connections displayed (default: 10).
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| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(2R,3aS,5R,7S,8R,9aR)-7-bromo-5-[(1S)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-furo[3,2-b]oxocin-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C17H23Br3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULHMHPOKEUXXCC-ZAIOFJMUSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -4.801 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.421 |
| Compound Name | [(2R,3aS,5R,7S,8R,9aR)-7-bromo-5-[(1S)-1-bromopropyl]-2-[(1R)-1-bromoprop-2-ynyl]-3,3a,5,6,7,8,9,9a-octahydro-2H-furo[3,2-b]oxocin-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 529.913 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 527.915 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 531.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.467589800000001 |
| Inchi | InChI=1S/C17H23Br3O4/c1-4-10(18)13-6-12(20)15(22-9(3)21)8-17-16(23-13)7-14(24-17)11(19)5-2/h2,10-17H,4,6-8H2,1,3H3/t10-,11+,12-,13+,14+,15+,16-,17+/m0/s1 |
| Smiles | CC[C@@H]([C@H]1C[C@@H]([C@@H](C[C@@H]2[C@@H](O1)C[C@@H](O2)[C@@H](C#C)Br)OC(=O)C)Br)Br |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients