Inophyllum P acetate
PubChem CID: 455257
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| Compound Synonyms | CHEMBL132986, Inophyllum P Ac, (tetramethyl-oxo-phenyl-[?]yl) acetate, Inophyllum P acetate, Acetic acid 2,3,10,10-tetramethyl-6-oxo-8-phenyl-3,4-dihydro-2H,6H,10H-dipyrano[2,3-f, 2'',3''-h]chromen-4-yl ester, BDBM50029991 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4R,5R,6R)-4,5,16,16-tetramethyl-10-oxo-12-phenyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),11,17-pentaen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C27H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DDHWWLULUFLVOI-GGOJBBCOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -4.783 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.623 |
| Compound Name | Inophyllum P acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 446.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 446.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.295381678787879 |
| Inchi | InChI=1S/C27H26O6/c1-14-15(2)30-24-18-11-12-27(4,5)33-25(18)21-19(17-9-7-6-8-10-17)13-20(29)32-26(21)22(24)23(14)31-16(3)28/h6-15,23H,1-5H3/t14-,15-,23-/m1/s1 |
| Smiles | C[C@@H]1[C@H](OC2=C([C@@H]1OC(=O)C)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients