(1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID: 101682665
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKBIKHQVYAXMFD-RMGCFARWSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.296 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.799 |
| Compound Name | (1S,4S,6R,9S,10R,13R,14R)-6-acetyloxy-5,5,9-trimethyltetracyclo[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 | -5.9909124 |
| Inchi | InChI=1S/C22H34O4/c1-13(23)26-18-8-9-21(4)16(20(18,2)3)7-10-22-11-14(5-6-17(21)22)15(12-22)19(24)25/h14-18H,5-12H2,1-4H3,(H,24,25)/t14-,15-,16-,17+,18-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC[C@]2([C@@H]3CC[C@@H]4C[C@@]3(CC[C@@H]2C1(C)C)C[C@H]4C(=O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Hupehensis (Plant) Rel Props:Source_db:cmaup_ingredients