8-[(10R,13S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one
PubChem CID: 364746
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| Compound Synonyms | Withametelin, NSC631452, NSC-631452 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC(CCC2C2CCC3C2CCC2C3CCC3CCCC(C)C32)C1C |
| Np Classifier Class | Ergostane steroids |
| Deep Smiles | O=COCCCC6=C))C)OCC6[C@H]CCC[C@]5C)CCCC6CC=C[C@]6C)C=O)C=CC6 |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | CC1C(O)OC2CC1OCC2C1CCC2C1CCC1C2CCC2CCCC(O)C21 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 960.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 8-[(10R,13S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H36O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC1OCC2C1CCC2C3CC=C4CC=CC(=O)C4C3CCC12 |
| Inchi Key | QUGZOXCXHGEACS-BDQUCQQCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | withametelin, withametelin (daturilin) |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C(=O)OC, CC=C(C)C, CC=CC(C)=O, COC |
| Compound Name | 8-[(10R,13S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-methyl-4-methylidene-2,6-dioxabicyclo[3.3.1]nonan-3-one |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| 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/C28H36O4/c1-16-25(30)32-23-14-27(16,3)31-15-19(23)21-11-10-20-18-9-8-17-6-5-7-24(29)28(17,4)22(18)12-13-26(20,21)2/h5,7-8,18-23H,1,6,9-15H2,2-4H3/t18?,19?,20?,21-,22?,23?,26+,27?,28+/m1/s1 |
| Smiles | C[C@]12CCC3C(C1CC[C@@H]2C4COC5(CC4OC(=O)C5=C)C)CC=C6[C@@]3(C(=O)C=CC6)C |
| 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:https://www.ncbi.nlm.nih.gov/pubmed/17583953