(3R,3aR,5aR,5bS,7aS,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carbaldehyde
PubChem CID: 101596938
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Fernane and Arborinane triterpenoids, Filicane triterpenoids |
| Deep Smiles | O=CC=CCC[C@@H][C@]6C)CC[C@H][C@@]6C)CC[C@@][C@]6C)CC[C@][C@H]6CC[C@@H]5CC)C))))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,3aR,5aR,5bS,7aS,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O |
| Scaffold Graph Node Bond Level | C1=CC2CCC3C(CCC4C5CCCC5CCC43)C2CC1 |
| Inchi Key | GLQVZWPBANIBQW-GAOOKYTESA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | filicenal |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C=O |
| Compound Name | (3R,3aR,5aR,5bS,7aS,11aS,11bR,13aS,13bR)-3a,5a,7a,11b,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,10,11,11a,12,13,13b-tetradecahydrocyclopenta[a]chrysene-8-carbaldehyde |
| Exact Mass | 424.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.371 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 424.7 |
| 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/C30H48O/c1-20(2)22-11-12-24-27(22,4)15-17-30(7)25-13-14-26(3)21(19-31)9-8-10-23(26)28(25,5)16-18-29(24,30)6/h9,19-20,22-25H,8,10-18H2,1-7H3/t22-,23-,24-,25+,26-,27-,28+,29+,30-/m1/s1 |
| Smiles | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC[C@@]4([C@@H]3CC[C@]5([C@H]4CCC=C5C=O)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 Pedatum (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279