Cycloeucalenol acetate
PubChem CID: 14282742
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| Compound Synonyms | Cycloeucalenol acetate, CHEMBL388766, DTXSID801015969, 10376-42-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cycloartane triterpenoids, Ergostane steroids |
| Deep Smiles | CC=O)O[C@H]CC[C@@][C@H][C@@H]6C))CC[C@@H][C@@]6C7)CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 844.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3R,6S,7S,8S,11S,12S,15R,16R)-7,12,16-trimethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | QEBAXZCXAFWBDK-VJHQJNOJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cycloeucalenol acetate |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)OC |
| Compound Name | Cycloeucalenol acetate |
| Exact Mass | 468.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 468.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H52O2/c1-20(2)21(3)9-10-22(4)25-13-15-30(8)28-12-11-26-23(5)27(34-24(6)33)14-16-31(26)19-32(28,31)18-17-29(25,30)7/h20,22-23,25-28H,3,9-19H2,1-2,4-8H3/t22-,23+,25-,26+,27+,28+,29-,30+,31-,32+/m1/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1OC(=O)C)C)[C@H](C)CCC(=C)C(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids, Triterpenoids |
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FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference:ISBN:9788185042084