Filic-3-ene
PubChem CID: 12309889
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| Compound Synonyms | filic-3-ene, (3R,3aR,5aR,7aS,11bR,13aS)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta(a)chrysene, (3R,3aR,5aR,7aS,11bR,13aS)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene, 906320-82-9 |
|---|---|
| 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)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Filicane triterpenoids |
| Deep Smiles | CC[C@H]CCC[C@]5C)CC[C@][C@@]6C)CC[C@]C6CC[C@]C6CCC=C6C))))))C)))))C)))))C)))))))))C |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 745.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3R,3aR,5aR,7aS,11bR,13aS)-3a,5a,7a,8,11b,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50 |
| Scaffold Graph Node Bond Level | C1=CC2CCC3C(CCC4C5CCCC5CCC43)C2CC1 |
| Inchi Key | KETZXRQFCKBMKO-IMNBPYFRSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | filic-3-ene |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C |
| Compound Name | Filic-3-ene |
| Exact Mass | 410.391 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.391 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 410.7 |
| 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/C30H50/c1-20(2)22-12-13-24-27(22,5)16-18-30(8)25-14-15-26(4)21(3)10-9-11-23(26)28(25,6)17-19-29(24,30)7/h10,20,22-25H,9,11-19H2,1-8H3/t22-,23?,24?,25?,26-,27-,28-,29+,30-/m1/s1 |
| Smiles | CC1=CCCC2[C@@]1(CCC3[C@@]2(CC[C@@]4([C@@]3(CC[C@]5(C4CC[C@@H]5C(C)C)C)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Caudatum (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Adiantum Incisum (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Adiantum Pedatum (Plant) Rel Props:Reference:ISBN:9788172362089