Chemical Property of Nobotanin B
Chemical Property:
- PKA:5.67±0.45(Predicted)
- PSA：877.36000
- Density:2.28±0.1 g/cm3(Predicted)
- LogP:3.71350
- XLogP3:4
- Hydrogen Bond Donor Count:29
- Hydrogen Bond Acceptor Count:52
- Rotatable Bond Count:15
- Exact Mass:1872.1737620
- Heavy Atom Count:134
- Complexity:4210
- Purity/Quality:
-
NOBOTANIN B 95.00% *data from reagent suppliers
Safty Information:
- Pictogram(s):
- Hazard Codes:
- MSDS Files:
-
SDS file from LookChem
Useful:
- Canonical SMILES:C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)OC8C(OC(C9C8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
- Isomeric SMILES:C1[C@@H]2[C@H]([C@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)OC7=C(C(=C(C=C7C(=O)O[C@@H]8[C@H](O[C@H]([C@H]9[C@H]8OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O9)O)O)O)O)O)O)O)COC(=O)C2=CC(=C(C(=C2)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
