(1S,4S,5R,9S,10R,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
PubChem CID: 44584328
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| Compound Synonyms | CHEMBL462774 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4S,5R,9S,10R,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMNRMQZQSQMOKH-UPQMVPBKSA-N |
| Fcsp3 | 0.9 |
| Logs | -4.221 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.111 |
| Compound Name | (1S,4S,5R,9S,10R,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 304.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 304.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0998388 |
| Inchi | InChI=1S/C20H32O2/c1-14-11-19-9-5-15-17(2,13-21)7-4-8-18(15,3)16(19)6-10-20(14,22)12-19/h15-16,21-22H,1,4-13H2,2-3H3/t15-,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(=C)C4)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all