(1S,4S,5R,9S,10S,12S,13R)-12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
PubChem CID: 11372247
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL462875 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 726.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,9S,10S,12S,13R)-12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Is Pains | False |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVFSWFOITAPOCR-RVXFQSDISA-N |
| Fcsp3 | 0.7727272727272727 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (1S,4S,5R,9S,10S,12S,13R)-12-acetyloxy-14-formyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2476574000000005 |
| Inchi | InChI=1S/C22H30O5/c1-13(24)27-16-9-18-20(2)6-4-7-21(3,19(25)26)17(20)5-8-22(18)10-14(12-23)15(16)11-22/h10,12,15-18H,4-9,11H2,1-3H3,(H,25,26)/t15-,16+,17+,18+,20-,21-,22-/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@H]2[C@@]3(CCC[C@@]([C@H]3CC[C@@]24C[C@@H]1C(=C4)C=O)(C)C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Plectranthus Fruticosus (Plant) Rel Props:Source_db:cmaup_ingredients