3-Deoxy-MS-II
PubChem CID: 10068857
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| Compound Synonyms | 3-Deoxy-MS-II, CHEMBL453156, (4S)-10,10,16,16-Tetramethyl-4-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-one |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-10,10,16,16-tetramethyl-4-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C25H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CDAWECAKOUKTMT-IBGZPJMESA-N |
| Fcsp3 | 0.32 |
| Logs | -3.321 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.346 |
| Compound Name | 3-Deoxy-MS-II |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 388.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.481177496551725 |
| Inchi | InChI=1S/C25H24O4/c1-24(2)12-10-16-21(28-24)17-11-13-25(3,4)29-23(17)20-18(26)14-19(27-22(16)20)15-8-6-5-7-9-15/h5-13,19H,14H2,1-4H3/t19-/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C3=C(C4=C2O[C@@H](CC4=O)C5=CC=CC=C5)OC(C=C3)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients