[(1R,4bR,5S,6R,8R,10S,10aR,10bR,12aR)-6,8-diacetyloxy-1-(furan-3-yl)-5-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-10-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 102275331
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 139.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCCC2CCC3C4CC(C)CC(C5CCCC5)C4CCC3C21 |
| Np Classifier Class | Limonoids |
| Deep Smiles | CC=O)O[C@@H]CCC)C)[C@H]OC=O)C)))C[C@@H][C@]6C)[C@@H][C@][C@@H]%10O))C)C=CC=O)O[C@H][C@@]6CC%10))C))cccoc5)))))))))))))OC=O)/C=C/cccccc6 |
| Heavy Atom Count | 49.0 |
| Classyfire Class | Naphthopyrans |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCCC2CCC3C4CC(O)OC(C5CCOC5)C4CCC3C21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,4bR,5S,6R,8R,10S,10aR,10bR,12aR)-6,8-diacetyloxy-1-(furan-3-yl)-5-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-10-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H46O10 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1CCCC2CCC3C4=CC(=O)OC(c5ccoc5)C4CCC3C21 |
| Inchi Key | GIFPHLCYIOHODV-QYXPMSDWSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | azadirinin |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC1=CC(=O)OCC1, CO, c/C=C/C(=O)OC, coc |
| Compound Name | [(1R,4bR,5S,6R,8R,10S,10aR,10bR,12aR)-6,8-diacetyloxy-1-(furan-3-yl)-5-hydroxy-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-10-yl] (E)-3-phenylprop-2-enoate |
| Exact Mass | 674.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 674.309 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 674.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H46O10/c1-22(40)46-28-20-29(48-30(42)14-13-24-11-9-8-10-12-24)39(7)26-15-17-37(5)27(19-31(43)49-35(37)25-16-18-45-21-25)38(26,6)34(44)32(47-23(2)41)33(39)36(28,3)4/h8-14,16,18-19,21,26,28-29,32-35,44H,15,17,20H2,1-7H3/b14-13+/t26-,28+,29-,32+,33?,34+,35-,37+,38+,39-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](OC(=O)C=C4[C@@]3([C@@H]([C@@H](C2C1(C)C)OC(=O)C)O)C)C5=COC=C5)C)C)OC(=O)/C=C/C6=CC=CC=C6 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Reference:ISBN:9780896038776