(1S,4R,5R,10S,12S,13S,16R,21R)-8-(3-hydroxy-3-methylbutan-2-yl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-one
PubChem CID: 101306916
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CC24CCC2C5CCCCC5CC2C4CCC3C1 |
| Np Classifier Class | Cycloartane triterpenoids |
| Deep Smiles | CCCCO[C@@H][C@H]6[C@@]C)CC[C@][C@H][C@@]6C9)C))CC[C@@H][C@]6C7)CCC=O)C6C)C)))))))))))))))))CCO)C)C))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CCC23CC24CCC2C5CCCOC5CC2C4CCC3C1 |
| Classyfire Subclass | Cycloartanols and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 906.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4R,5R,10S,12S,13S,16R,21R)-8-(3-hydroxy-3-methylbutan-2-yl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H50O3 |
| Scaffold Graph Node Bond Level | O=C1CCC23CC24CCC2C5CCCOC5CC2C4CCC3C1 |
| Inchi Key | SQLXYSZANCFDKJ-FBPSCELASA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | argentatin b |
| Esol Class | Poorly soluble |
| Functional Groups | CC(C)=O, CO, COC |
| Compound Name | (1S,4R,5R,10S,12S,13S,16R,21R)-8-(3-hydroxy-3-methylbutan-2-yl)-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-one |
| Exact Mass | 470.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 470.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C31H50O3/c1-18-15-20(19(2)27(5,6)33)34-21-16-29(8)23-10-9-22-26(3,4)24(32)11-12-30(22)17-31(23,30)14-13-28(29,7)25(18)21/h18-23,25,33H,9-17H2,1-8H3/t18?,19?,20?,21-,22-,23-,25-,28+,29-,30+,31-/m0/s1 |
| Smiles | CC1CC(O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CCC(=O)C([C@@H]6CC[C@H]5[C@@]3(C2)C)(C)C)C)C(C)C(C)(C)O |
| 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 Parthenium Argentatum (Plant) Rel Props:Reference:ISBN:9788172362461