(1R,2R,5S,7S,10R,11S,14R,15S,20S)-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane
PubChem CID: 101289688
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13CC1CCC23 |
| Np Classifier Class | Hopane and Moretane triterpenoids |
| Deep Smiles | CC[C@@]CC[C@][C@@]5O6)CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@H][C@]6C)CCCC6C)C))))))))))))))C)))))C)))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13OC1CCC23 |
| Classyfire Subclass | Hopanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,5S,7S,10R,11S,14R,15S,20S)-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1CCC2C(C1)CCC1C2CCC2C1CCC13OC1CCC23 |
| Inchi Key | KJQRFXWWJWEVIX-LJROJTLDSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 17,21-epoxyhopane |
| Esol Class | Poorly soluble |
| Functional Groups | C[C@@]1(C)O[C@@]1(C)C |
| Compound Name | (1R,2R,5S,7S,10R,11S,14R,15S,20S)-1,2,10,15,19,19-hexamethyl-7-propan-2-yl-6-oxahexacyclo[12.8.0.02,11.05,7.05,10.015,20]docosane |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| 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/C30H50O/c1-20(2)29-18-16-28(8)23-11-10-22-25(5)14-9-13-24(3,4)21(25)12-15-26(22,6)27(23,7)17-19-30(28,29)31-29/h20-23H,9-19H2,1-8H3/t21-,22+,23-,25-,26+,27+,28+,29-,30-/m0/s1 |
| Smiles | CC(C)[C@@]12CC[C@]3([C@@]1(O2)CC[C@@]4([C@@H]3CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCCC6(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 Polypodium Vulgare (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279