Obtusifoliol acetate
PubChem CID: 91746820
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| Compound Synonyms | Obtusifoliol acetate, QZHIABMWLYKDJA-JABWFDHASA-N |
|---|---|
| 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 | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | CC=O)O[C@H]CC[C@]C[C@@H]6C))CCC=C6CC[C@][C@@]6C)CC[C@@H]5[C@@H]CCC=C)CC)C)))))C))))))C)))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 851.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3S,4S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O2 |
| Scaffold Graph Node Bond Level | C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | QZHIABMWLYKDJA-JABWFDHASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | obtusifoliol acetate |
| Esol Class | Poorly soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CC(C)=C(C)C |
| Compound Name | Obtusifoliol 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H52O2/c1-20(2)21(3)10-11-22(4)25-14-18-32(9)28-13-12-26-23(5)29(34-24(6)33)16-17-30(26,7)27(28)15-19-31(25,32)8/h20,22-23,25-26,29H,3,10-19H2,1-2,4-9H3/t22-,23+,25-,26?,29+,30+,31-,32+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2(C1CCC3=C2CC[C@]4([C@]3(CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
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FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Reference:ISBN:9788185042084