(2S,3S)-3-hydroxy-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
PubChem CID: 101281365
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC(CC2CCC3C2CCC2C3CCC3CCCC(C)C32)C1 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OCC=CC)[C@@H][C@@H]OC6=O)))[C@H][C@@]O)CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)C=O)C=CC6)))))))))))))))))C)))O |
| Heavy Atom Count | 34.0 |
| 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 | 1010.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S,3S)-3-hydroxy-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-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 | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C4C(=O)C=CCC4=CCC23)O1 |
| Inchi Key | RCYHJRHAKWAKRC-UIRUAFKDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 17α,23,27-trihydroxy-1-oxo-22s,23r-witha-2,5,24-trienolide (withanolide q), withanolide q |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=C(C)C(=O)OCC1, CC=C(C)C, CC=CC(C)=O, CO |
| Compound Name | (2S,3S)-3-hydroxy-2-[(1R)-1-[(8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H38O6/c1-15-19(14-29)25(32)34-24(23(15)31)16(2)28(33)13-11-20-18-9-8-17-6-5-7-22(30)27(17,4)21(18)10-12-26(20,28)3/h5,7-8,16,18,20-21,23-24,29,31,33H,6,9-14H2,1-4H3/t16-,18+,20+,21+,23+,24+,26+,27+,28+/m1/s1 |
| Smiles | CC1=C(C(=O)O[C@H]([C@H]1O)[C@@H](C)[C@]2(CC[C@@H]3[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