methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate
PubChem CID: 21594779
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCCC2)C2CCC3C4CCCC4CC(C)C3C23CC13 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H]OC[C@H][C@@]5C)[C@H]CC[C@@][C@][C@@]6C=O)C%10))C))O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))))C)C |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2COCC2C2CCC3C(C4CCOC4)OC(O)C4OC34C12 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 992.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O8 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)C2CCC3C4COCC4CC(=O)C3C23OC13 |
| Inchi Key | PIMHETLTQXNYHC-BGLWURERSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | veprisone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R)-7-(furan-3-yl)-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| Exact Mass | 486.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C27H34O8/c1-23(2)16-11-17(28)26(5)15(25(16,4)18(34-23)12-19(29)31-6)7-9-24(3)20(14-8-10-32-13-14)33-22(30)21-27(24,26)35-21/h8,10,13,15-16,18,20-21H,7,9,11-12H2,1-6H3/t15-,16+,18+,20+,21-,24+,25-,26+,27-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(O[C@H]4CC(=O)OC)(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 Vepris Bilocularis (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788185042053