(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
PubChem CID: 101021524
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Molecular Formula | C20H33ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | BOHSULPVIZQJSM-URTLRTLISA-N |
| Fcsp3 | 1.0 |
| Logs | -5.953 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.719 |
| Compound Name | (1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.222 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.222 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 324.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.6694032000000005 |
| Inchi | InChI=1S/C20H33ClO/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,22H,4-13H2,1-3H3/t14-,15-,16+,18-,19+,20+/m1/s1 |
| Smiles | C[C@@]12CCCC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CCl)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients