(1S,4S,5R,6R,9S,10S,13S)-5-(hydroxymethyl)-5-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-ol
PubChem CID: 155552463
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| Compound Synonyms | CHEMBL4547110 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,6R,9S,10S,13S)-5-(hydroxymethyl)-5-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C19H30O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AWOMBBCGAPICRY-RMVVIVTNSA-N |
| Fcsp3 | 0.8947368421052632 |
| Logs | -3.214 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.141 |
| Compound Name | (1S,4S,5R,6R,9S,10S,13S)-5-(hydroxymethyl)-5-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-6-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 290.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2900713999999995 |
| Inchi | InChI=1S/C19H30O2/c1-12-9-19-8-7-15-14(16(19)5-3-13(12)10-19)4-6-17(21)18(15,2)11-20/h13-17,20-21H,1,3-11H2,2H3/t13-,14+,15-,16-,17+,18-,19+/m0/s1 |
| Smiles | C[C@@]1([C@H]2CC[C@@]34C[C@H](CC[C@H]3[C@@H]2CC[C@H]1O)C(=C)C4)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Royleana (Plant) Rel Props:Source_db:cmaup_ingredients