(1R,4S,5R,9S,10R,13R,14S)-14-(chloromethyl)-13,14-dihydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
PubChem CID: 44584319
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| Compound Synonyms | CHEMBL456515 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,5R,9S,10R,13R,14S)-14-(chloromethyl)-13,14-dihydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H31ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTMIPKXLCMUODX-LGLDLRFUSA-N |
| Fcsp3 | 0.95 |
| Logs | -3.537 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.482 |
| Compound Name | (1R,4S,5R,9S,10R,13R,14S)-14-(chloromethyl)-13,14-dihydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.196 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 354.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0315916000000005 |
| Inchi | InChI=1S/C20H31ClO3/c1-16(13-22)6-3-7-17(2)14(16)4-8-18-10-19(23,9-5-15(17)18)20(24,11-18)12-21/h13-15,23-24H,3-12H2,1-2H3/t14-,15+,16+,17-,18-,19-,20-/m1/s1 |
| Smiles | C[C@]1(CCC[C@@]2([C@@H]1CC[C@@]34[C@H]2CC[C@@](C3)([C@@](C4)(CCl)O)O)C)C=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Cylindrica (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bruguiera Parviflora (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Bruguiera Sexangula (Plant) Rel Props:Reference: