Chlorogenin diacetate
PubChem CID: 586898
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| Compound Synonyms | Chlorogenin diacetate, QAJWJYRUXKIGQX-UHFFFAOYSA-N, 3-(Acetyloxy)spirostan-6-yl acetate # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CC1CC3C(CCC4C5CCCCC5CCC43)C1C2 |
| Np Classifier Class | Spirostane steroids |
| Deep Smiles | CCCCCOC6))OCCC5C))CCC5)CCCOC=O)C)))CCC6CC%10)))C)CCCC6)OC=O)C))))))))))))C |
| Heavy Atom Count | 37.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (19-acetyloxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C31H48O6 |
| Scaffold Graph Node Bond Level | C1CCC2(CC3C(CC4C3CCC3C5CCCCC5CCC34)O2)OC1 |
| Inchi Key | QAJWJYRUXKIGQX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | chlorogenin diacetate |
| Esol Class | Poorly soluble |
| Functional Groups | COC(C)(C)OC, COC(C)=O |
| Compound Name | Chlorogenin diacetate |
| Exact Mass | 516.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 516.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C31H48O6/c1-17-7-12-31(34-16-17)18(2)28-27(37-31)15-24-22-14-26(36-20(4)33)25-13-21(35-19(3)32)8-10-29(25,5)23(22)9-11-30(24,28)6/h17-18,21-28H,7-16H2,1-6H3 |
| Smiles | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC(=O)C)C)OC(=O)C)C)C)OC1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Yucca Aloifolia (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Yucca Gloriosa (Plant) Rel Props:Reference:ISBN:9788185042114