(1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R,4R,5R,8R)-8-(hydroxymethyl)-1-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
PubChem CID: 101131178
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(C3CCC4C3CCC3C4CC4CC45CCCC(C)C35)C(C1)C2 |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | OC[C@H]C=O)O[C@@H]C[C@@]6C)OC[C@H]6[C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6C[C@@H][C@][C@]6C)C=O)C=CC6)))))O3 |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2CC(O1)C(C1CCC3C1CCC1C3CC3OC34CCCC(O)C14)CO2 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 976.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R,4R,5R,8R)-8-(hydroxymethyl)-1-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H38O6 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(O1)C(C1CCC3C1CCC1C3CC3OC34CC=CC(=O)C14)CO2 |
| Inchi Key | QWDKAHZLQWSGKC-SQYCOMFMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | withafastuosin b |
| Esol Class | Moderately soluble |
| Functional Groups | CC=CC(C)=O, CO, COC, COC(C)=O, C[C@H]1O[C@@]1(C)C |
| Compound Name | (1S,2R,7S,9R,11S,12S,15R,16S)-15-[(1R,4R,5R,8R)-8-(hydroxymethyl)-1-methyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-4-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-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 | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C28H38O6/c1-25-10-8-19-15(11-23-28(34-23)9-4-5-22(30)27(19,28)3)17(25)6-7-18(25)16-14-32-26(2)12-21(16)33-24(31)20(26)13-29/h4-5,15-21,23,29H,6-14H2,1-3H3/t15-,16-,17-,18+,19-,20-,21+,23+,25-,26+,27-,28+/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2[C@@H]4CO[C@@]5(C[C@H]4OC(=O)[C@@H]5CO)C)C[C@@H]6[C@]7([C@@]3(C(=O)C=CC7)C)O6 |
| 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 Datura Metel (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042145