(1R,4S,5S,9R,10S,12S,13R,15R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol
PubChem CID: 90670216
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| Compound Synonyms | CHEMBL3233975 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 531.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,4S,5S,9R,10S,12S,13R,15R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJSYRQSDMJDHAQ-RNAQZQGESA-N |
| Fcsp3 | 0.9 |
| Logs | -3.495 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.601 |
| Compound Name | (1R,4S,5S,9R,10S,12S,13R,15R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-12,15-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4493326000000004 |
| Inchi | InChI=1S/C20H32O3/c1-12-13-10-20(17(12)23)8-5-15-18(2,11-21)6-4-7-19(15,3)16(20)9-14(13)22/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16+,17-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@@H]([C@H](C3)C(=C)[C@H]4O)O)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wikstroemioides (Plant) Rel Props:Source_db:cmaup_ingredients