Venezenin
PubChem CID: 10438659
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| Compound Synonyms | venezenin, (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one, (2S)-2-methyl-4-((Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl)-2H-furan-5-one, CHEMBL453965, 165754-54-1 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-2-methyl-4-[(Z,2R,15R,16R)-2,15,16-trihydroxy-8-oxodotriacont-19-enyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 9.9 |
| Molecular Formula | C37H66O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CPMBETMZGIWCGO-GSCSMLAHSA-N |
| Fcsp3 | 0.8378378378378378 |
| Logs | -4.157 |
| Rotatable Bond Count | 30.0 |
| Logd | 4.733 |
| Compound Name | Venezenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.486 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 606.486 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 606.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.885159800000004 |
| Inchi | InChI=1S/C37H66O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-22-27-35(40)36(41)28-23-17-16-19-24-33(38)25-20-18-21-26-34(39)30-32-29-31(2)43-37(32)42/h14-15,29,31,34-36,39-41H,3-13,16-28,30H2,1-2H3/b15-14-/t31-,34+,35+,36+/m0/s1 |
| Smiles | CCCCCCCCCCCC/C=C\CC[C@H]([C@@H](CCCCCCC(=O)CCCCC[C@H](CC1=C[C@@H](OC1=O)C)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xylopia Aromatica (Plant) Rel Props:Source_db:cmaup_ingredients