31-Norcycloartanol acetate
PubChem CID: 6427333
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| Compound Synonyms | 31-Norcycloartanol acetate, OQKCUVXEGARQNX-KHFSBCPJSA-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 | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Np Classifier Class | Cholestane steroids, Cycloartane triterpenoids |
| Deep Smiles | CCCCCCCCCCC5C)CCCC6CC[C@@H]C6C7)CCCC6C)C))OC=O)C)))))))))))))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 769.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(8R)-7,7,16-trimethyl-15-(6-methylheptan-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 | 10.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O2 |
| Scaffold Graph Node Bond Level | C1CC2CCC34CC35CCCCC5CCC4C2C1 |
| Inchi Key | OQKCUVXEGARQNX-KHFSBCPJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 31-norcycloartanol |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 31-Norcycloartanol acetate |
| Exact Mass | 456.397 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.397 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 456.7 |
| 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/C31H52O2/c1-20(2)9-8-10-21(3)23-11-12-24-25-13-14-26-28(5,6)27(33-22(4)32)15-16-31(26)19-30(25,31)18-17-29(23,24)7/h20-21,23-27H,8-19H2,1-7H3/t21?,23?,24?,25?,26-,27?,29?,30?,31?/m0/s1 |
| Smiles | CC(C)CCCC(C)C1CCC2C1(CCC34C2CC[C@@H]5C3(C4)CCC(C5(C)C)OC(=O)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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