(1S,2R,5S,6S,9S,11R,12R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-ene-8,13,14,21-tetrone
PubChem CID: 101664553
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C(C(C)C(C)C45CCCC34CCC5C)C23CC13 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CO[C@@H]cccoc5)))))[C@][C@][C@@H]6O3))[C@]C)C=O)C=O)C[C@@][C@H]6CC%10)))C=CC5=O))))COC5C)C))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1OC(C2CCOC2)C2CCC3C(C(O)C(O)C45COCC34CCC5O)C23OC13 |
| Classyfire Subclass | Eicosanoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2R,5S,6S,9S,11R,12R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-ene-8,13,14,21-tetrone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H26O8 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)C2CCC3C(C(=O)C(=O)C45COCC34C=CC5=O)C23OC13 |
| Inchi Key | DNGIYWIRBISPJG-OHOMYKOWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | dehydrocycloatalantin |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=O, COC, C[C@]12CCOC(=O)[C@H]1O2, O=C1C=CCC1, coc |
| Compound Name | (1S,2R,5S,6S,9S,11R,12R)-6-(furan-3-yl)-5,12,16,16-tetramethyl-7,10,17-trioxahexacyclo[13.3.3.01,15.02,12.05,11.09,11]henicos-19-ene-8,13,14,21-tetrone |
| Exact Mass | 466.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 466.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H26O8/c1-21(2)25-15(27)6-9-24(25,12-32-21)14-5-8-22(3)18(13-7-10-31-11-13)33-20(30)19-26(22,34-19)23(14,4)16(28)17(25)29/h6-7,9-11,14,18-19H,5,8,12H2,1-4H3/t14-,18-,19+,22-,23-,24-,25?,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C(=O)C67[C@]3(COC6(C)C)C=CC7=O)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 Atalantia Ceylanica (Plant) Rel Props:Reference:ISBN:9788185042145