[(1R,2R,5R,6R,10R,11S,15R,16R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3-phenylprop-2-enoate
PubChem CID: 101650373
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1C2CCC3CCCC(C4CCC5C(C6CCCC6)CCC5C41)C32 |
| Np Classifier Class | Limonoids |
| Deep Smiles | O=CO[C@@H]COC[C@]C5[C@][C@@H][C@]9C)C=CC[C@H][C@]5CC9))C))ccocc5)))))))))))C)[C@H]C[C@H]6OC=O)C)))))OC=O)C))))))C)))))))/C=C/cccccc6 |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1C2OCC3CCCC(C4CCC5C(C6CCOC6)CCC5C41)C32 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,5R,6R,10R,11S,15R,16R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3-phenylprop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C39H46O8 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)OC1C2OCC3CCCC(C4CCC5C(=CCC5c5ccoc5)C41)C32 |
| Inchi Key | GQNAMBZGINRMBH-IBOKIDTJSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | nimbolin a |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C, COC, c/C=C/C(=O)OC, coc |
| Compound Name | [(1R,2R,5R,6R,10R,11S,15R,16R,18S)-16,18-diacetyloxy-6-(furan-3-yl)-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-11-yl] (E)-3-phenylprop-2-enoate |
| Exact Mass | 642.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 642.319 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 642.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C39H46O8/c1-23(40)45-30-20-31(46-24(2)41)39(6)29-16-18-36(3)27(26-17-19-43-21-26)13-14-28(36)38(29,5)35(33-34(39)37(30,4)22-44-33)47-32(42)15-12-25-10-8-7-9-11-25/h7-12,14-15,17,19,21,27,29-31,33-35H,13,16,18,20,22H2,1-6H3/b15-12+/t27-,29-,30+,31-,33?,34?,35+,36+,37+,38-,39-/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@@]4([C@@H](CC=C4[C@@]3([C@@H](C5C2[C@@]1(CO5)C)OC(=O)/C=C/C6=CC=CC=C6)C)C7=COC=C7)C)C)OC(=O)C |
| 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; ISBN:9788172360818; ISBN:9788185042053 - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Reference:ISBN:9770972795006