(4aS,4bR,10bS,12aS)-8-methoxy-12a-methyl-2,4a,4b,5,6,10b,11,12-octahydrochrysen-1-one
PubChem CID: 102116911
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2C1CCC1C3CCCCC3CCC21 |
| Np Classifier Class | Estrane steroids |
| Deep Smiles | COcccccc6)CC[C@@H][C@@H]6CC[C@][C@H]6C=CCC6=O))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCCC2C1CCC1C3CCCCC3CCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,4bR,10bS,12aS)-8-methoxy-12a-methyl-2,4a,4b,5,6,10b,11,12-octahydrochrysen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O2 |
| Scaffold Graph Node Bond Level | O=C1CC=CC2C1CCC1c3ccccc3CCC12 |
| Inchi Key | PRAPLAVCWXQYIH-XSYGEPLQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-methoxy-d-homoestra-1,3,5(10),15-tetren-17a-one |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC=CC, cOC |
| Compound Name | (4aS,4bR,10bS,12aS)-8-methoxy-12a-methyl-2,4a,4b,5,6,10b,11,12-octahydrochrysen-1-one |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| 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/C20H24O2/c1-20-11-10-16-15-9-7-14(22-2)12-13(15)6-8-17(16)18(20)4-3-5-19(20)21/h3-4,7,9,12,16-18H,5-6,8,10-11H2,1-2H3/t16-,17-,18+,20+/m1/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1C=CCC2=O)CCC4=C3C=CC(=C4)OC |
| 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 Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965