16-Acetoxy-7alpha-methoxyroyleanone
PubChem CID: 3080988
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| Compound Synonyms | 16-Acetoxy-7alpha-methoxyroyleanone, 16-Acetoxy-7-methoxyroyleanone, 109974-33-6, 16-AC-7-MR, 1,4-Phenanthrenedione, 2-(2-(acetyloxy)-1-methylethyl)-4b,5,6,7,8,8a,9,10-octahydro-3-hydroxy-10-methoxy-4b,8,8-trimethyl-, 2-[(4bS,8aS)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate, DTXSID20911422, 14-Hydroxy-7-methoxy-11,12-dioxoabieta-8,13-dien-16-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | COCC[C@H]CC)C)CCC[C@@]6C=C%10C=CCCOC=O)C))))C))C=O)C6=O))))O))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 817.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(4bS,8aS)-1-hydroxy-10-methoxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C1CCCCC1CC2 |
| Inchi Key | IFFRMUPHOJDCJS-RXIKFYCZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 16-acetoxy-7alpha-methoxyroyleanone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)C(=O)C(=O)C(C)=C1O, COC, COC(C)=O |
| Compound Name | 16-Acetoxy-7alpha-methoxyroyleanone |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H32O6/c1-12(11-29-13(2)24)16-19(25)17-14(28-6)10-15-22(3,4)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,25H,7-11H2,1-6H3/t12?,14?,15-,23-/m0/s1 |
| Smiles | CC(COC(=O)C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3CC2OC)(C)C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Lophanthoides (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Isodon Walkeri (Plant) Rel Props:Source_db:npass_chem_all