5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-dione
PubChem CID: 5321340
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C2CC(C)C2C4CC5(CCCCC5)CC4CC32)C1 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | CCCCCOC6))OCCC5C))CCC5)CCCCCC6CC%10=O))))C)CCC=O)C6))))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C2CC(O)C2C4CC5(CCCCO5)OC4CC32)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 807.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-dione |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H40O4 |
| Scaffold Graph Node Bond Level | O=C1CCC2C(CCC3C2CC(=O)C2C4CC5(CCCCO5)OC4CC32)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQJDMLOYAFRRDZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.925925925925926 |
| Logs | -4.283 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.729 |
| Synonyms | sisalagenone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC(C)(C)OC |
| Compound Name | 5',7,9,13-Tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -5.275700600000002 |
| Inchi | InChI=1S/C27H40O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)12-21-19-6-5-17-11-18(28)8-9-25(17,3)20(19)13-23(29)26(21,24)4/h15-17,19-22,24H,5-14H2,1-4H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(=O)C6)C)C)C)OC1 |
| Nring | 6.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Agave Sisalana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Solanum Torvum (Plant) Rel Props:Source_db:cmaup_ingredients