(1R,2S,4S,5S,9S,10S,12R,13R,14S)-2-acetyloxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
PubChem CID: 162962873
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 | 702.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2S,4S,5S,9S,10S,12R,13R,14S)-2-acetyloxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H32O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GTVZKXBUEWHMES-XIYNZETQSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.531 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.386 |
| Compound Name | (1R,2S,4S,5S,9S,10S,12R,13R,14S)-2-acetyloxy-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 360.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.674262800000001 |
| Inchi | InChI=1S/C22H32O4/c1-12(23)26-17-9-15-19(2,6-5-7-20(15,3)18(24)25)16-8-13-14-10-22(16,17)11-21(13,14)4/h13-17H,5-11H2,1-4H3,(H,24,25)/t13-,14+,15+,16+,17+,19-,20+,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@](CCC[C@]2(C)C(=O)O)([C@H]3[C@]14C[C@H]5[C@@H](C3)[C@]5(C4)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alangium Lamarckii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Liatris Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Saxifraga Stolonifera (Plant) Rel Props:Source_db:cmaup_ingredients