(2R)-2-[(1R)-1-[(8R,9S,10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,16-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID: 23266147
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| Compound Synonyms | SCHEMBL2231874, 55483-04-0, DB-222655, (22R)-17,27-dihydroxy-22,26-epoxyergosta-2,5,14,24-tetraene-1,26-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCC=CC)C[C@@H]OC6=O)))[C@H][C@@]O)CC=C[C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(O)C32)O1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2R)-2-[(1R)-1-[(8R,9S,10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,16-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O5 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CC=C3C2CCC2C3CC=C3CC=CC(=O)C32)O1 |
| Inchi Key | FIQAJJNJIBXRNB-ALUBXIJSSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 17α,27-dihydroxy-1-oxo-20r,22r-witha-2,5,14,24-tetraenolide (withanolide n), withanolide n |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=C(C)C, CC=CC(C)=O, CO |
| Compound Name | (2R)-2-[(1R)-1-[(8R,9S,10R,13S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,16-hexahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Exact Mass | 452.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.256 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 452.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H36O5/c1-16-14-23(33-25(31)20(16)15-29)17(2)28(32)13-11-21-19-9-8-18-6-5-7-24(30)27(18,4)22(19)10-12-26(21,28)3/h5,7-8,11,17,19,22-23,29,32H,6,9-10,12-15H2,1-4H3/t17-,19+,22+,23-,26+,27+,28+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC=C3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)O)CO |
| 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 Withania Somnifera (Plant) Rel Props:Reference:ISBN:9788172361150