4-Pregnene-3,6,20-trione-tri-methyl oxime
PubChem CID: 91745029
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| Compound Synonyms | YWQORUOYVXGVQG-SWPXCMJOSA-N, 4-Pregnene-3,6,20-trione-tri-methyl oxime, Pregn-4-ene-3,6,20-trione tris(O-methyloxime) # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21 |
| Deep Smiles | CO/N=CCC[C@]C=C6)/C=N/OC)))/C[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5/C=NOC)))/C))))))C)))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | NC1CCC2C(C1)C(N)CC1C3CCCC3CCC21 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 802.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (8S,9S,10R,13S,14S,17S)-3-N,6-N-dimethoxy-17-[(Z)-N-methoxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-diimine |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H37N3O3 |
| Scaffold Graph Node Bond Level | N=C1C=C2C(=N)CC3C4CCCC4CCC3C2CC1 |
| Inchi Key | YWQORUOYVXGVQG-SWPXCMJOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 4-pregnene-3,6,20-trione-tri-methyl oxime |
| Esol Class | Soluble |
| Functional Groups | CO/N=C(/C)C, CO/N=C(C)C=C(C)/C(C)=N/OC |
| Compound Name | 4-Pregnene-3,6,20-trione-tri-methyl oxime |
| Exact Mass | 415.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.283 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 415.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H37N3O3/c1-15(25-28-4)18-7-8-19-17-14-22(27-30-6)21-13-16(26-29-5)9-11-24(21,3)20(17)10-12-23(18,19)2/h13,17-20H,7-12,14H2,1-6H3/b25-15-,26-16+,27-22+/t17-,18+,19-,20-,23+,24+/m0/s1 |
| Smiles | C/C(=N/OC)/[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C/C(=N\OC)/C4=C/C(=N/OC)/CC[C@]34C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| 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