21-Acetoxyfriedelan-3-one
PubChem CID: 196290
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| Compound Synonyms | 21-Acetoxyfriedelan-3-one, 21alpha-Acetoxyfriedelan-3-one, 84749-92-8, [(3R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,2,4a,6a,6a,8a,9,14a-octamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl] acetate, 21 alpha-acetoxyfriedelan-3-one, DTXSID501005052, 2,2,4a,6a,8a,9,12b,14a-Octamethyl-10-oxodocosahydropicen-3-yl acetate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Np Classifier Class | Friedelane triterpenoids |
| Deep Smiles | CC=O)O[C@@H]C[C@]C)CC[C@][C@@][C@@H]6CC%10C)C))))C)CC[C@@][C@@H]6CC[C@][C@H]6CCC=O)[C@@H]6C))))))C)))))C)))))C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 922.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,4aS,6aS,6aR,6bS,8aS,9R,12aS,14aS,14bR)-2,2,4a,6a,6a,8a,9,14a-octamethyl-10-oxo-3,4,5,6,6b,7,8,9,11,12,12a,13,14,14b-tetradecahydro-1H-picen-3-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 8.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H52O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CCC2C4CCCCC4CCC23)C1 |
| Inchi Key | UTOJOQUKXYZEDT-QDNMNTGMSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 21alpha-acetoxyfriedelan-3-one |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC(C)=O |
| Compound Name | 21-Acetoxyfriedelan-3-one |
| Exact Mass | 484.392 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.392 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 484.8 |
| 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/C32H52O3/c1-20-22(34)10-11-23-29(20,6)13-12-24-30(23,7)15-17-32(9)25-18-27(3,4)26(35-21(2)33)19-28(25,5)14-16-31(24,32)8/h20,23-26H,10-19H2,1-9H3/t20-,23+,24-,25+,26+,28-,29+,30-,31+,32-/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC([C@@H](C5)OC(=O)C)(C)C)C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Populus Yunnanensis (Plant) Rel Props:Reference:ISBN:9788185042145