[(1R,2S,4S,5S,9R,10S,13R,14S)-2-hydroxy-5,9,14-trimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
PubChem CID: 44445560
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL401306 |
|---|---|
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 630.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4S,5S,9R,10S,13R,14S)-2-hydroxy-5,9,14-trimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C22H34O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LULOWBNDQZZTNH-VXPSWAMVSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -4.156 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.228 |
| Compound Name | [(1R,2S,4S,5S,9R,10S,13R,14S)-2-hydroxy-5,9,14-trimethyl-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.422162 |
| Inchi | InChI=1S/C22H34O4/c1-13-15-6-7-16-21(4)9-5-8-20(3,12-26-14(2)23)17(21)10-18(24)22(16,11-15)19(13)25/h13,15-18,24H,5-12H2,1-4H3/t13-,15+,16-,17+,18-,20+,21-,22+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CCC[C@]([C@H]4C[C@@H]([C@]3(C2)C1=O)O)(C)COC(=O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Croton Tonkinensis (Plant) Rel Props:Source_db:cmaup_ingredients