(1S,2R,5R,6R,9R,10S,13R,14S,17R,19S,20S)-2,5,10,13,19,20-hexamethyl-6-propan-2-yl-18-oxahexacyclo[11.9.0.02,10.05,9.014,20.017,19]docosane
PubChem CID: 101297696
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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 | C1CC2CCC3C(CCC4C5CCC6CC6C5CCC34)C2C1 |
| Np Classifier Class | Adianane triterpenoids, Fernane and Arborinane triterpenoids, Filicane triterpenoids |
| Deep Smiles | CC[C@H]CC[C@@H][C@]5C)CC[C@][C@@]6C)CC[C@@][C@@H]6CC[C@][C@H]6CC[C@@H][C@@]6C)O3))))))C)))))C)))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CC2CCC3C(CCC4C3CCC3C4CCC4OC43)C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 787.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,2R,5R,6R,9R,10S,13R,14S,17R,19S,20S)-2,5,10,13,19,20-hexamethyl-6-propan-2-yl-18-oxahexacyclo[11.9.0.02,10.05,9.014,20.017,19]docosane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1CC2CCC3C(CCC4C3CCC3C4CCC4OC43)C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJXZAERDMZCHNE-RUPBOFTISA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 1.0 |
| Logs | -7.145 |
| Rotatable Bond Count | 1.0 |
| Logd | 5.731 |
| Synonyms | adiantoxide |
| Esol Class | Poorly soluble |
| Functional Groups | C[C@H]1O[C@@]1(C)C |
| Compound Name | (1S,2R,5R,6R,9R,10S,13R,14S,17R,19S,20S)-2,5,10,13,19,20-hexamethyl-6-propan-2-yl-18-oxahexacyclo[11.9.0.02,10.05,9.014,20.017,19]docosane |
| Prediction Hob Swissadme | 0.0 |
| 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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -8.4173198 |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-9-10-21-25(20,3)15-17-28(6)23-13-14-29(7)22(11-12-24-30(29,8)31-24)26(23,4)16-18-27(21,28)5/h19-24H,9-18H2,1-8H3/t20-,21-,22+,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]4CC[C@@H]6[C@]5(O6)C)C)C)C)C)C |
| Nring | 6.0 |
| 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 Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all