[(2S,3R,6R,8S,11R,12R,18R)-18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-dien-12-yl] acetate
PubChem CID: 101419918
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC23CC2C(C)CC3C2C1CC1CCCC3C(C4CCCC4)CC(C)C2C13 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H]C=CCCCC6=C[C@@][C@@]%10O)C=O)CC)C)[C@@][C@]6C)OC=O)[C@@H]5O6)))))))))O))C=O)O[C@H]6cccoc5))))))))))C |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC1CC23OC2C(O)OC3C2C1CC1CCCC3C(C4CCOC4)OC(O)C2C13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2S,3R,6R,8S,11R,12R,18R)-18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-dien-12-yl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H28O11 |
| Scaffold Graph Node Bond Level | O=C1OC(c2ccoc2)C2CCC=C3CC4C(=O)CC56OC5C(=O)OC6C4C1=C32 |
| Inchi Key | HOJFTRARYIFTJU-KGARTDGWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | dukunolide c |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=O, CC=C(C)C1=C(C)C(=O)OCC1, CO, C[C@@]12COC(=O)[C@@H]1O2, coc |
| Compound Name | [(2S,3R,6R,8S,11R,12R,18R)-18-(furan-3-yl)-2,11-dihydroxy-3,9,9,17-tetramethyl-5,10,20-trioxo-4,7,19-trioxahexacyclo[11.7.1.02,11.03,8.06,8.017,21]henicosa-1(21),13-dien-12-yl] acetate |
| Exact Mass | 540.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 540.163 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 540.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H28O11/c1-12(29)36-18-14-7-6-9-24(4)15(14)16(20(30)37-17(24)13-8-10-35-11-13)27(34)25(5)28(19(38-28)21(31)39-25)23(2,3)22(32)26(18,27)33/h7-8,10-11,17-19,33-34H,6,9H2,1-5H3/t17-,18+,19-,24?,25+,26-,27+,28+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C2=CCCC3(C2=C(C(=O)O[C@H]3C4=COC=C4)[C@@]5([C@]1(C(=O)C([C@@]67[C@@]5(OC(=O)[C@@H]6O7)C)(C)C)O)O)C |
| 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 Lansium Parasiticum (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138