[(12R,13S,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate
PubChem CID: 5321030
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC23C(CCC2C(C)CC2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@H]C=O)CCC)C)OCC5C[C@]9C)[C@@]O[C@@H]3C=O)OCC7CC%11))C))ccocc5)))))))))))))COC=O)C6 |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | OC1CC2OCC3C(O)CC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C23CO1 |
| Classyfire Subclass | Steroid lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(12R,13S,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H32O10 |
| Scaffold Graph Node Bond Level | O=C1CC2OCC3C(=O)CC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C23CO1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YBJGIQUVRQCMSY-HOVZVZJHSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.7142857142857143 |
| Rotatable Bond Count | 3.0 |
| Synonyms | rutaevine acetate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | [(12R,13S,14R,16S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,11,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.2 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 528.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.169303221052632 |
| Inchi | InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15?,16?,19?,20?,21-,22+,25?,26-,27?,28+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C(=O)C2C(OC3C2(COC(=O)C3)C4[C@@]1([C@]56[C@H](O5)C(=O)OC(C6(CC4)C)C7=COC=C7)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Evodia Rutaecarpa (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Tetradium Ruticarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all