Stigmasta-4,22-diene
PubChem CID: 91697635
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| Compound Synonyms | Stigmasta-4,22-diene, JOIVJWFMPCQAAN-UQFDYFNRSA-N, (22E)-Stigmasta-4,22-diene # |
|---|---|
| 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 | Cholestane steroids, Stigmastane steroids |
| Deep Smiles | CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC=CCCC[C@]%106C))))))))))))))))))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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H48 |
| Scaffold Graph Node Bond Level | C1=C2CCC3C4CCCC4CCC3C2CCC1 |
| Inchi Key | JOIVJWFMPCQAAN-UQFDYFNRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | stigmasta-4,22-diene |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C/C, CC=C(C)C |
| Compound Name | Stigmasta-4,22-diene |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| 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/h10-12,20-22,24-27H,7-9,13-19H2,1-6H3/b12-11+/t21-,22+,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@]34C)C)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
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FOUND_INto/from Cicer Arietinum (Plant) Rel Props:Reference:ISBN:9770972795006