(1S,3S,5S,10S,13R,17S,18S,20R)-5-hydroxy-9,9,16-trimethyl-18-(2-methylprop-1-enyl)-20-propan-2-yl-19-oxahexacyclo[11.5.3.01,20.03,13.03,17.05,10]henicos-15-ene-2,21-dione
PubChem CID: 100970222
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC23CC2CCCC14CCC1CCCCC1CC24C3C |
| Np Classifier Class | Abietane diterpenoids |
| Deep Smiles | CC=C[C@H][C@H]C=CC[C@][C@]6C=O)[C@]9O[C@@]3CC)C))C7=O))))))C[C@@]O)CCCC[C@@H]6CC%11)))C)C)))))))))))C)))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1C2OC23CC2CCCC14CCC1CCCCC1CC24C3O |
| Classyfire Subclass | Sesterterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,3S,5S,10S,13R,17S,18S,20R)-5-hydroxy-9,9,16-trimethyl-18-(2-methylprop-1-enyl)-20-propan-2-yl-19-oxahexacyclo[11.5.3.01,20.03,13.03,17.05,10]henicos-15-ene-2,21-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O4 |
| Scaffold Graph Node Bond Level | O=C1C2OC23CC2C=CCC14CCC1CCCCC1CC24C3=O |
| Inchi Key | LFBLHUGGKDXXJU-CGTCWAPVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | peradione |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC, CC=C(C)C, CO, C[C@@]12O[C@]1(C)C(=O)CCC2=O |
| Compound Name | (1S,3S,5S,10S,13R,17S,18S,20R)-5-hydroxy-9,9,16-trimethyl-18-(2-methylprop-1-enyl)-20-propan-2-yl-19-oxahexacyclo[11.5.3.01,20.03,13.03,17.05,10]henicos-15-ene-2,21-dione |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Gi Absorption | True |
| 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/C30H42O4/c1-17(2)15-20-22-19(5)9-13-26-14-10-21-25(6,7)11-8-12-27(21,33)16-28(22,26)24(32)30(20)29(34-30,18(3)4)23(26)31/h9,15,18,20-22,33H,8,10-14,16H2,1-7H3/t20-,21-,22+,26+,27-,28+,29-,30+/m0/s1 |
| Smiles | CC1=CC[C@]23CC[C@@H]4[C@](CCCC4(C)C)(C[C@]25[C@H]1[C@@H]([C@@]6(C5=O)[C@](C3=O)(O6)C(C)C)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 Perovskia Abrotanoides (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145