[(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-15-oxo-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 102331736
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3C4CCCCC4CCC3C12 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6C[C@@H]OC=O)C)))[C@][C@]6O)C=O)C[C@@H]5C=O)C))))))C))))))))C6))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC3C4CCCCC4CCC3C12 |
| Classyfire Subclass | Pregnane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-15-oxo-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H32O6 |
| Scaffold Graph Node Bond Level | O=C1CCC2CCC3C4CCCCC4=CCC3C12 |
| Inchi Key | MWUAYUJZNPEJPS-OPSNLTKLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | digacetigenin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C, CO |
| Compound Name | [(3S,8R,9S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-15-oxo-2,3,4,7,8,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| 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/C23H32O6/c1-12(24)17-10-19(27)23(28)16-6-5-14-9-15(26)7-8-21(14,3)18(16)11-20(22(17,23)4)29-13(2)25/h5,15-18,20,26,28H,6-11H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,23+/m0/s1 |
| Smiles | CC(=O)[C@H]1CC(=O)[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C)C)O |
| 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 Digitalis Purpurea (Plant) Rel Props:Reference:ISBN:9788185042053