Stigmastan-3,5-diene
PubChem CID: 525918
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Stigmastan-3,5-diene, Stigmasta-3,5-diene #, ICCTZARHLGPHMT-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CCCCC)C))CCCCCCCC5C)CCCC6CC=CC6C)CCC=C6)))))))))))))))))C |
| Heavy Atom Count | 29.0 |
| 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 | 638.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48 |
| Scaffold Graph Node Bond Level | C1=CC2=CCC3C4CCCC4CCC3C2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ICCTZARHLGPHMT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.8620689655172413 |
| Logs | -7.42 |
| Rotatable Bond Count | 6.0 |
| Logd | 6.965 |
| Synonyms | stigmastan-3,5-diene |
| Esol Class | Poorly soluble |
| Functional Groups | CC=CC(C)=CC |
| Compound Name | Stigmastan-3,5-diene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.376 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 396.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.5626586 |
| Inchi | InChI=1S/C29H48/c1-7-22(20(2)3)12-11-21(4)25-15-16-26-24-14-13-23-10-8-9-18-28(23,5)27(24)17-19-29(25,26)6/h8,10,13,20-22,24-27H,7,9,11-12,14-19H2,1-6H3 |
| Smiles | CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC=C4)C)C)C(C)C |
| Nring | 4.0 |
| 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 Eleutherococcus Senticosus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600 - 3. Outgoing r'ship
FOUND_INto/from Thalictrum Ichangense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all