(1R,4S,5R,9S,10R,12S)-5-(hydroxymethyl)-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-6-one
PubChem CID: 155548727
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| Compound Synonyms | CHEMBL4537867 |
|---|---|
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,4S,5R,9S,10R,12S)-5-(hydroxymethyl)-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GCCMUSBQGKNMLC-BRMIGGSTSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.122 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.983 |
| Compound Name | (1R,4S,5R,9S,10R,12S)-5-(hydroxymethyl)-5,9-dimethyl-13-methylidenetetracyclo[10.2.2.01,10.04,9]hexadecan-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.414939599999999 |
| Inchi | InChI=1S/C20H30O2/c1-13-11-20-8-4-14(13)10-16(20)18(2)7-6-17(22)19(3,12-21)15(18)5-9-20/h14-16,21H,1,4-12H2,2-3H3/t14-,15-,16-,18+,19-,20+/m0/s1 |
| Smiles | C[C@@]12CCC(=O)[C@@]([C@H]1CC[C@]34[C@H]2C[C@H](CC3)C(=C)C4)(C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Antiquorum (Plant) Rel Props:Source_db:cmaup_ingredients