(4aS,4bR,7S,10aS)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one
PubChem CID: 10829382
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pimarane and Isopimarane diterpenoids |
| Deep Smiles | OCCCO))CC=O)C[C@@][C@@H]6CCC=C[C@]CC[C@@H]%106)))C)C=C))))))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CCCCC3C2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,4bR,7S,10aS)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC3=CCCCC3C2C1 |
| Inchi Key | BYDKNUMVSZVMJL-HCXYKTFWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | trifolione c |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=CC, CC(C)=O, CO |
| Compound Name | (4aS,4bR,7S,10aS)-7-ethenyl-1,1-bis(hydroxymethyl)-4a,7-dimethyl-2,4,4b,5,6,9,10,10a-octahydrophenanthren-3-one |
| Exact Mass | 318.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 318.4 |
| 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/C20H30O3/c1-4-18(2)8-7-16-14(9-18)5-6-17-19(16,3)10-15(23)11-20(17,12-21)13-22/h4,9,16-17,21-22H,1,5-8,10-13H2,2-3H3/t16-,17+,18-,19+/m1/s1 |
| Smiles | C[C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC(=O)CC3(CO)CO)C)C=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 Sagittaria Trifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042145