31-Nor-7-lanosterol acetate
PubChem CID: 6427330
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| Compound Synonyms | 31-Nor-7-lanosterol acetate, KAQDYZSKYROZFD-FFPCMTLYSA-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 | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CCCCC[C@@H]CCC[C@@][C@]5C)CCCC6=CCC[C@]6C)CC[C@@H]C6C)C))OC=O)C)))))))))))))))C)))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 780.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3S,10R,13R,14R)-17-[(2S)-heptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H52O2 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCC3CCC2C2CCCCC2C1 |
| Inchi Key | KAQDYZSKYROZFD-FFPCMTLYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | 31-nor-lanosterol, 31-norlanosterol |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | 31-Nor-7-lanosterol 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H52O2/c1-9-10-11-12-21(2)23-15-19-31(8)25-13-14-26-28(4,5)27(33-22(3)32)17-18-29(26,6)24(25)16-20-30(23,31)7/h13,21,23-24,26-27H,9-12,14-20H2,1-8H3/t21-,23?,24?,26?,27-,29+,30+,31-/m0/s1 |
| Smiles | CCCCC[C@H](C)C1CC[C@@]2([C@@]1(CCC3C2=CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)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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