CID 12874819
PubChem CID: 12874819
Connections displayed (default: 10).
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CC4CCCC5CCC(C3)C54)C2)C1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)C[C@@H][C@@]C)[C@@H]OC=O)C)))C[C@H][C@@][C@@H]6[C@H][C@H][C@@]%10C)C=CC)[C@@H]C[C@@H]5OC=O)C)))))cccoc5)))))))))OC=O)/C=C/C))/C)))))OC5))))C))OC=O)C |
| Heavy Atom Count | 50.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2COC3CC(C4CCC(C5CCOC5)C4)CC(C1)C23 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,4R,5R,7S,8R,9R,10R,11S,12R)-5,7-diacetyloxy-10-[(3R,5S)-5-acetyloxy-3-(furan-3-yl)-2-methylcyclopenten-1-yl]-9-(2-methoxy-2-oxoethyl)-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-11-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C38H50O12 |
| Scaffold Graph Node Bond Level | C1=C(C2CC3CCCC4COC(C2)C43)CCC1c1ccoc1 |
| Inchi Key | PWNMHYCRLXJKMN-QRBAKXOVSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | nimbolidin b |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(C)C(=O)OC, CC(=O)OC, CC(C)=C(C)C, COC, COC(C)=O, coc |
| Compound Name | CID 12874819 |
| Exact Mass | 698.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 698.33 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 698.8 |
| 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/C38H50O12/c1-11-19(2)35(43)50-34-32-33-36(7,18-46-32)28(48-22(5)40)16-29(49-23(6)41)37(33,8)27(15-30(42)44-10)38(34,9)31-20(3)25(24-12-13-45-17-24)14-26(31)47-21(4)39/h11-13,17,25-29,32-34H,14-16,18H2,1-10H3/b19-11+/t25-,26+,27-,28-,29+,32-,33+,34-,36-,37+,38-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@H]2[C@H]3[C@](CO2)([C@@H](C[C@@H]([C@@]3([C@H]([C@]1(C)C4=C([C@@H](C[C@@H]4OC(=O)C)C5=COC=C5)C)CC(=O)OC)C)OC(=O)C)OC(=O)C)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 Melia Azedarach (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114