12-Hydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate
PubChem CID: 494501
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7alpha-Acetoxyroyleanone, NSC 625557, 6812-88-0, 12-Hydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate, NSC625557, 7.alpha.-Acetoxyroyleanone, Podocarpa-8,12-diene-11,14-dione, 7,12-dihydroxy-13-isopropyl-, 7-acetate, (6-hydroxy-7-isopropyl-1,1,4a-trimethyl-5,8-dioxo-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CC=O)OCCCCC)C)CCCC6C=C%10C=CCC)C))C=O)C6=O))))O))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1O |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 783.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (8-hydroxy-1,1,4a-trimethyl-5,6-dioxo-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=C(C1=O)C1CCCCC1CC2 |
| Inchi Key | MNEJUZVNGNCLJU-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 7α-acetoxyroyleanone |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(O)=C(C)C(=O)C1=O, COC(C)=O |
| Compound Name | 12-Hydroxy-11,14-dioxoabieta-8,12-dien-7-yl acetate |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3 |
| Smiles | CC(C)C1=C(C2=C(C(=O)C1=O)C3(CCCC(C3CC2OC(=O)C)(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 Inula Royleana (Plant) Rel Props:Reference:ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Salvia Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788172363093