(1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-ol
PubChem CID: 163068034
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C19H33Br2ClO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CXSYXYOPYBYQCA-AHWGMODPSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.601 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.196 |
| Compound Name | (1R,2R,4R)-4-bromo-2-[2-[(2S,3R,6S)-3-bromo-6-[(1S)-2-chloro-1-hydroxyethyl]-2,6-dimethyloxan-2-yl]ethyl]-3,3-dimethylcyclohexan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 504.046 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.048 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 504.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6129321999999995 |
| Inchi | InChI=1S/C19H33Br2ClO3/c1-17(2)12(13(23)5-6-14(17)20)7-9-18(3)15(21)8-10-19(4,25-18)16(24)11-22/h12-16,23-24H,5-11H2,1-4H3/t12-,13+,14+,15+,16+,18-,19-/m0/s1 |
| Smiles | C[C@]1(CC[C@H]([C@](O1)(C)CC[C@H]2[C@@H](CC[C@H](C2(C)C)Br)O)Br)[C@@H](CCl)O |
| 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