(1R,4R,5S,8S)-8-hydroxy-4,7-dimethyl-3-[(2S)-2-methylbutanoyl]-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione
PubChem CID: 134147959
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| Compound Synonyms | CHEMBL3948946 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,5S,8S)-8-hydroxy-4,7-dimethyl-3-[(2S)-2-methylbutanoyl]-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.1 |
| Molecular Formula | C32H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IZLWBVCZQQQNSI-PZZPQFOYSA-N |
| Fcsp3 | 0.71875 |
| Logs | -4.385 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.707 |
| Compound Name | (1R,4R,5S,8S)-8-hydroxy-4,7-dimethyl-3-[(2S)-2-methylbutanoyl]-1,5-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 512.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.455632200000002 |
| Inchi | InChI=1S/C32H48O5/c1-11-23(8)25(33)31-27(35)30(18-16-22(6)7)26(34)29(10,32(31,36)37-30)19-24(15-14-21(4)5)28(31,9)17-12-13-20(2)3/h13-14,16,23-24,36H,11-12,15,17-19H2,1-10H3/t23-,24-,28+,29?,30+,31?,32-/m0/s1 |
| Smiles | CC[C@H](C)C(=O)C12C(=O)[C@]3(C(=O)C([C@@]1(O3)O)(C[C@@H]([C@@]2(C)CCC=C(C)C)CC=C(C)C)C)CC=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Scabrum (Plant) Rel Props:Source_db:cmaup_ingredients