Prugosene C2
PubChem CID: 24770807
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| Compound Synonyms | Prugosene C2, (4R,5R)-2-(hydroxymethyl)-4-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,5-dimethylcyclopent-2-en-1-one, (4R,5R)-2-(hydroxymethyl)-4-((1E,3E,5E,7E,9E)-10-((2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)undeca-1,3,5,7,9-pentaenyl)-4,5-dimethylcyclopent-2-en-1-one, CHEBI:200837 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 883.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (4R,5R)-2-(hydroxymethyl)-4-[(1E,3E,5E,7E,9E)-10-[(2S,5R,6R)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,5-dimethylcyclopent-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C27H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YPELKNYMLKTHOB-CZJGSTMKSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -4.281 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.65 |
| Compound Name | Prugosene C2 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 424.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 5.0 |
| Esol | -5.1415022000000015 |
| Inchi | InChI=1S/C27H36O4/c1-19(25-20(2)16-27(6,30)22(4)31-25)14-12-10-8-7-9-11-13-15-26(5)17-23(18-28)24(29)21(26)3/h7-17,21-22,25,28,30H,18H2,1-6H3/b8-7+,11-9+,12-10+,15-13+,19-14+/t21-,22+,25-,26+,27+/m0/s1 |
| Smiles | C[C@H]1C(=O)C(=C[C@@]1(C)/C=C/C=C/C=C/C=C/C=C(\C)/[C@H]2C(=C[C@@]([C@H](O2)C)(C)O)C)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 5.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyrtomium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Haplophyllum Tuberculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Kyllinga Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients