Lupanone
PubChem CID: 129730785
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| Compound Synonyms | lupanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCC3C4CCC5CCCC5C4CCC3C12 |
| Np Classifier Class | Lupane triterpenoids |
| Deep Smiles | CCCCC[C@]C5CCCC[C@@][C@]6C)CC%10)))C)CCC[C@]6C)C=O)CCC6C)C)))))))))))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCC3C4CCC5CCCC5C4CCC3C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3aR,5aR,5bR,11aS)-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-2,3,4,5,6,7,7a,9,10,11b,12,13,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCC3C4CCC5CCCC5C4CCC3C12 |
| Inchi Key | NLTVGCSJCAMTNB-NQDHDPTMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | lupanone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Lupanone |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-11-15-27(5)17-18-28(6)21(25(20)27)9-10-23-29(28,7)16-12-22-26(3,4)14-13-24(31)30(22,23)8/h19-23,25H,9-18H2,1-8H3/t20-,21?,22?,23?,25?,27-,28-,29-,30+/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2(C1C3CCC4[C@]([C@@]3(CC2)C)(CCC5[C@@]4(C(=O)CCC5(C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
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