Papuaforin D
PubChem CID: 11038341
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| Compound Synonyms | PAPUAFORIN D, (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo(7.3.1.02,7)trideca-2(7),5-diene-8,13-dione, (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione, CHEMBL518316, 350028-01-2 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,9R,10S,11R)-1,4,4,10-tetramethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.9 |
| Molecular Formula | C32H46O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGSVQMYTCISWQL-FPKFIMPBSA-N |
| Fcsp3 | 0.65625 |
| Logs | -5.782 |
| Rotatable Bond Count | 8.0 |
| Logd | 6.204 |
| Compound Name | Papuaforin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 494.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.362539200000002 |
| Inchi | InChI=1S/C32H46O4/c1-11-22(6)25(33)32-26(34)24-16-18-29(7,8)36-27(24)30(9,28(32)35)19-23(15-14-21(4)5)31(32,10)17-12-13-20(2)3/h13-14,16,18,22-23H,11-12,15,17,19H2,1-10H3/t22?,23-,30+,31+,32-/m1/s1 |
| Smiles | CCC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H]([C@]2(C)CCC=C(C)C)CC=C(C)C)C)OC(C=C3)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Papuanum (Plant) Rel Props:Source_db:cmaup_ingredients