Stigmasterol 3-palmitate
PubChem CID: 13828740
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| Compound Synonyms | Stigmasterol 3-palmitate, UNII-X46Z285780, 16:0 Stigmasteryl ester, 2308-84-1, X46Z285780, Stigmast-5,22E-dien-3beta-yl hexadecanoate, STIGMASTERYL PALMITATE, STIGMASTEROL, PALMITATE, SCHEMBL4738484, STIGMASTEROL HEXADECANOATE, LMST01020054, STIGMASTA-5,22-DIEN-3.BETA.-OL, PALMITATE, Q27293546, PALMITIC ACID, STIGMASTA-5,22-DIEN-3.BETA.-YL ESTER, STIGMASTA-5,22-DIEN-3-OL, 3-HEXADECANOATE, (3.BETA.,22E)- |
|---|---|
| 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, Stigmastane 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]/C=C/[C@H]CC)C))CC)))))C))))))C))))))))C6))C |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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 | 16.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C45H78O2 |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Inchi Key | OHLDETMXEXJUDZ-SYYHSBNDSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 21.0 |
| Synonyms | stigmasterol palmitate |
| Esol Class | Insoluble |
| Functional Groups | C/C=C/C, CC(=O)OC, CC=C(C)C |
| Compound Name | Stigmasterol 3-palmitate |
| Exact Mass | 650.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.6 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 651.1 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+/t35-,36-,38+,39+,40-,41+,42+,44+,45-/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)/C=C/[C@@H](CC)C(C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Alternanthera Sessilis (Plant) Rel Props:Reference:ISBN:9788185042114