Campesteryl palmitate
PubChem CID: 13747841
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| Compound Synonyms | Campesteryl palmitate, Campesterol palmitate, 3H3RLE97D6, 16:0 Campesteryl ester, UNII-3H3RLE97D6, Campest-5-en-3beta-yl hexadecanoate, 74240-46-3, Ergost-5-en-3-ol, 3-hexadecanoate, (3beta,24R)-, methoxyhedyotisol A, SCHEMBL4735294, LMST01020043, Q27896595, ERGOST-5-EN-3-OL, 3-HEXADECANOATE, (3.BETA.,24R)- |
|---|---|
| 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 | Cholestane steroids, Ergostane steroids |
| Deep Smiles | CCCCCCCCCCCCCCCC=O)O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CC[C@H]CC)C))C))))C))))))C))))))))C6))C |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Steroid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 934.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 16.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C44H78O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | BHGYUIZFHKUJAB-ZBGFAQEVSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 21.0 |
| Synonyms | campesterol palmitate |
| Esol Class | Insoluble |
| Functional Groups | CC(=O)OC, CC=C(C)C |
| Compound Name | Campesteryl palmitate |
| Exact Mass | 638.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.6 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 639.1 |
| 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/C44H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h24,33-35,37-41H,8-23,25-32H2,1-7H3/t34-,35-,37+,38+,39-,40+,41+,43+,44-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CC[C@@H](C)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 Alternanthera Sessilis (Plant) Rel Props:Reference:ISBN:9788185042114