Stigmastanone
PubChem CID: 129638838
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | stigmastanone |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | CC[C@H]C=O)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))C)))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Stigmastanes and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (3R,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-propan-2-ylheptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | OUNQMDKBNNZVLU-LODVYVAKSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | stigmastanone |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Stigmastanone |
| Exact Mass | 414.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.7 |
| Gi Absorption | False |
| 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/C29H50O/c1-19(2)23(21(4)30)12-10-20(3)25-14-15-26-24-13-11-22-9-7-8-17-28(22,5)27(24)16-18-29(25,26)6/h19-20,22-27H,7-18H2,1-6H3/t20-,22?,23-,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | C[C@H](CC[C@H](C(C)C)C(=O)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Roxburghiana (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Cornus Capitata (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Quassia Indica (Plant) Rel Props:Reference:ISBN:9788185042053