15-Methoxypatagonic acid
PubChem CID: 91884914
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| Compound Synonyms | 15-Methoxypatagonic acid, 115783-35-2, 15,16-Dihydro-15-methoxy-16-oxohardwickiic acid, (4Ar,5S,6R,8aR)-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid, (4aR,5S,6R,8aR)-5-[2-(2,5-Dihydro-5-methoxy-2-oxofuran-3-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-5,6,8a-trimethylnaphthalene-1-carboxylic acid, HY-N1592, AKOS040760945, DA-59872, FS-10181, CS-0017241, (4AR,5S,6R,8aR)-5-(2-(5-methoxy-2-oxo-2,5-dihydrofuran-3-yl)ethyl)-5,6,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCC1CCCC2CCCCC21 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | COCC=CC=O)O5))CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C=O)O)))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1OCCC1CCC1CCCC2CCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,6R,8aR)-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H30O5 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCC1CCCC2C=CCCC21 |
| Inchi Key | LKCDRCCSEGFFNK-CULFUZIZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 15-methoxy-16-oxo-15,16h-hardwickiic acid, hardwickiic acid, 15-methoxy-16-oxo-15,16h- |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C(=O)O, COC1C=C(C)C(=O)O1 |
| Compound Name | 15-Methoxypatagonic acid |
| Exact Mass | 362.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 362.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O5/c1-13-8-10-21(3)15(18(22)23)6-5-7-16(21)20(13,2)11-9-14-12-17(25-4)26-19(14)24/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,22,23)/t13-,16-,17?,20+,21+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(OC3=O)OC)CCC=C2C(=O)O)C |
| 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 Grangea Maderaspatana (Plant) Rel Props:Reference:ISBN:9788172361792