(4R,5R)-5-hydroxy-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
PubChem CID: 15426600
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| Compound Synonyms | MS-II, CHEMBL464952 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4R,5R)-5-hydroxy-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 | 4.2 |
| Molecular Formula | C25H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZNMWGVMOBOREI-VQTJNVASSA-N |
| Fcsp3 | 0.32 |
| Logs | -2.731 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.83 |
| Compound Name | (4R,5R)-5-hydroxy-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 Swissadme | 1.0 |
| Exact Mass | 404.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2236644000000005 |
| Inchi | InChI=1S/C25H24O5/c1-24(2)12-10-15-21(29-24)16-11-13-25(3,4)30-23(16)17-18(26)19(27)20(28-22(15)17)14-8-6-5-7-9-14/h5-13,19-20,27H,1-4H3/t19-,20+/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C3=C(C4=C2O[C@@H]([C@H](C4=O)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