Papuaforin C
PubChem CID: 10993623
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| Compound Synonyms | PAPUAFORIN C, (1S,9R,11R)-1,4,4,10,10-Pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione, (1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo(7.3.1.02,7)trideca-2(7),5-diene-8,13-dione, CHEMBL509789, 350028-00-1 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,9R,11R)-1,4,4,10,10-pentamethyl-9-(2-methylbutanoyl)-11-(3-methylbut-2-enyl)-3-oxatricyclo[7.3.1.02,7]trideca-2(7),5-diene-8,13-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C27H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIMLTJLAJZUYBN-DAYBPDHMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.459 |
| Rotatable Bond Count | 5.0 |
| Logd | 5.878 |
| Compound Name | Papuaforin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 426.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.903401400000001 |
| Inchi | InChI=1S/C27H38O4/c1-10-17(4)20(28)27-21(29)19-13-14-24(5,6)31-22(19)26(9,23(27)30)15-18(25(27,7)8)12-11-16(2)3/h11,13-14,17-18H,10,12,15H2,1-9H3/t17?,18-,26+,27-/m1/s1 |
| Smiles | CCC(C)C(=O)[C@@]12C(=O)C3=C([C@@](C1=O)(C[C@H](C2(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