[(2S,3R,5S,6S,8R)-6-acetyloxy-8-[(1S)-1-bromopropyl]-5-chloro-2-[(Z)-pent-2-en-4-ynyl]oxocan-3-yl] acetate
PubChem CID: 162878975
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,5S,6S,8R)-6-acetyloxy-8-[(1S)-1-bromopropyl]-5-chloro-2-[(Z)-pent-2-en-4-ynyl]oxocan-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C19H26BrClO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IZUAHIQVPWUNPB-OYNKFBMBSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -3.684 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.001 |
| Compound Name | [(2S,3R,5S,6S,8R)-6-acetyloxy-8-[(1S)-1-bromopropyl]-5-chloro-2-[(Z)-pent-2-en-4-ynyl]oxocan-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 448.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.065 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 449.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.752867800000001 |
| Inchi | InChI=1S/C19H26BrClO5/c1-5-7-8-9-16-19(25-13(4)23)10-15(21)18(24-12(3)22)11-17(26-16)14(20)6-2/h1,7-8,14-19H,6,9-11H2,2-4H3/b8-7-/t14-,15-,16-,17+,18-,19+/m0/s1 |
| Smiles | CC[C@@H]([C@H]1C[C@@H]([C@H](C[C@H]([C@@H](O1)C/C=C\C#C)OC(=O)C)Cl)OC(=O)C)Br |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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