Pulsatilla saponin H

Base Information

• Chemical Name: Pulsatilla saponin H
• CAS No.: 68027-14-5
• Molecular Formula: C₆₅H₁₀₆O₃₁
• Molecular Weight: 1383.54
• DSSTox Substance ID: DTXSID301315861
• Nikkaji Number: J2.108.314C
• Mol file: 68027-14-5.mol

Synonyms:Pulsatilla saponin H;PulsatillasaponinH;3-O-D-glucopyranosyl(1-->4)-[L-rhamnopyranosyl(1-->2)]-L-arabinopyranosyl23-hydroxyllup-20(29)-en-28-oicacid-28-O-rhamnopyranosyl(1-->4)glucopyranosyl(1-->6)glucopyranoside;DTXSID301315861;HY-N6068;AKOS040760657;CS-0032301

Chemical Property of Pulsatilla saponin H

Chemical Property:

• Melting Point: 205-208℃
• PKA: 12.50±0.70(Predicted)
• PSA: 491.97000
• Density: 1.53±0.1 g/cm3 (20 oC 760 Torr)
• LogP: -4.72020
• XLogP3: -3.5
• Hydrogen Bond Donor Count: 18
• Hydrogen Bond Acceptor Count: 31
• Rotatable Bond Count: 17
• Exact Mass: 1382.6718066
• Heavy Atom Count: 96
• Complexity: 2700

Purity/Quality:

95%-98% ^*data from raw suppliers

Hederacolchiside F ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)CO)OC9C(C(C(CO9)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H]([C@@]8(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O