beta-Sitosterol behenate
PubChem CID: 15599871
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| Compound Synonyms | beta-Sitosterol behenate, SE 29:1/22:0, b-Sitosterol behenate, 22554-56-9 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Stigmastane steroids |
| Deep Smiles | CCCCCCCCCCCCCCCCCCCCCC=O)OCCCCC=CCCC6CCCC6CCC5CCCCCC)C))CC)))))C))))))C))))))))C6))C |
| Heavy Atom Count | 53.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of wild Himalayan cherry (Prunus cerasoides). beta-Sitosterol behenate is found in fruits. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] docosanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 20.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C51H92O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | KESLVCKDQOQELG-UHFFFAOYSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 28.0 |
| Synonyms | b-Sitosterol behenate, beta sitosterol behenate, beta-sitosterol behenate, β-sitosterol behenate |
| Esol Class | Insoluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | beta-Sitosterol behenate |
| Exact Mass | 736.71 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 736.71 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 737.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C51H92O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h31,40-42,44-48H,8-30,32-39H2,1-7H3 |
| Smiles | CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CCC4C(C)CCC(CC)C(C)C)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 Cassia Javanica (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Prunus Cerasoides (Plant) Rel Props:Reference:ISBN:9788171360536