(1R,4S,5R,9S,10R,13S,14S)-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID: 52944924
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| Compound Synonyms | CHEMBL1288242 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 615.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,4S,5R,9S,10R,13S,14S)-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZKXLEDOCSSUHKY-DRAFNHJNSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.818 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.479 |
| Compound Name | (1R,4S,5R,9S,10R,13S,14S)-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.250762000000001 |
| Inchi | InChI=1S/C22H34O4/c1-14(23)26-13-20(2)8-4-9-21(3)17(20)7-10-22-11-15(5-6-18(21)22)16(12-22)19(24)25/h15-18H,4-13H2,1-3H3,(H,24,25)/t15-,16-,17+,18-,20-,21+,22+/m0/s1 |
| Smiles | CC(=O)OC[C@@]1(CCC[C@@]2([C@@H]1CC[C@@]34[C@H]2CC[C@@H](C3)[C@H](C4)C(=O)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ixora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients