Sartol acetate B
PubChem CID: 11794189
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| Compound Synonyms | sartol acetate B, CHEMBL492173, 237755-16-7 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 594.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,4R,5E,8R,9E,11S)-4,8-dihydroxy-1,4,8-trimethyl-2-oxo-11-propan-2-ylcyclotrideca-5,9-dien-1-yl]methyl acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C22H36O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MOTBGHLVUHHVFC-DCURBPOESA-N |
| Fcsp3 | 0.7272727272727273 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Sartol acetate B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 380.256 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 380.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.7622550000000006 |
| Inchi | InChI=1S/C22H36O5/c1-16(2)18-8-12-20(4,15-27-17(3)23)19(24)14-22(6,26)11-7-10-21(5,25)13-9-18/h7,9,11,13,16,18,25-26H,8,10,12,14-15H2,1-6H3/b11-7+,13-9+/t18-,20-,21-,22+/m1/s1 |
| Smiles | CC(C)[C@@H]\1CC[C@](C(=O)C[C@@](/C=C/C[C@@](/C=C1)(C)O)(C)O)(C)COC(=O)C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Glabra (Plant) Rel Props:Source_db:cmaup_ingredients