Stigmastene
PubChem CID: 129650791
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| Compound Synonyms | stigmastene |
|---|---|
| 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 | C=C[C@@H]CC)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CCC[C@]6C)CCCC6)))))))))))))))))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 | 575.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R,5R)-5-propan-2-ylhept-6-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 11.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H50 |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Inchi Key | OVPJAKCDDPWMAJ-LWQAOISPSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | stigmastene |
| Esol Class | Poorly soluble |
| Functional Groups | C=CC |
| Compound Name | Stigmastene |
| Exact Mass | 398.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.391 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 398.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H50/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/h7,20-27H,1,8-19H2,2-6H3/t21-,22-,23?,24+,25-,26+,27+,28+,29-/m1/s1 |
| Smiles | C[C@H](CC[C@@H](C=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCCC4)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
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FOUND_INto/from Malva Parviflora (Plant) Rel Props:Reference:ISBN:9770972795006