(2R)-2-[(1R)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
PubChem CID: 101630645
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| 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 | OC[C@@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@H][C@@][C@]6C)C=O)CCC6)))))O))O))))))))))))[C@H]CC=CC=O)O6))C))C |
| 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 | 911.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-2-[(1R)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H42O6 |
| Scaffold Graph Node Bond Level | O=C1C=CCC(CC2CCC3C2CCC2C3CCC3CCCC(=O)C32)O1 |
| Inchi Key | WJIFGCPZQNCQCO-MCMIQRFLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | withametelin c |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, CC1=C(C)C(=O)OCC1, CO |
| Compound Name | (2R)-2-[(1R)-1-[(5R,6R,8S,9S,10R,13S,14S,17R)-5,6-dihydroxy-10,13-dimethyl-1-oxo-3,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one |
| Exact Mass | 474.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 474.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H42O6/c1-15-12-22(34-25(32)16(15)2)18(14-29)20-8-7-19-17-13-24(31)28(33)10-5-6-23(30)27(28,4)21(17)9-11-26(19,20)3/h17-22,24,29,31,33H,5-14H2,1-4H3/t17-,18-,19-,20+,21-,22+,24+,26-,27-,28-/m0/s1 |
| Smiles | CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)CCC5)C)O)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
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