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Parisyunnanoside H

CAT: 0931-T81545-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81545-01Size:5 mg
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CAS Number
1369500-64-0
Bioactivity
Parisyunnanoside H, a steroidal saponin, has been isolated from the variety yunnanensis of Paris polyphylla Smith [1].
Smiles
C[C@@]12[C@]3([C@H](CO)[C@]4(O[C@]3(C[C@]1([C@]5([C@](CC2)([C@@]6(C)[C@H](O[C@H]7[C@H](O[C@H]8[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O8)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@H](O)CO9)[C@H](O)[C@@H](CO)O7)C[C@H](O)CC6=CC5)[H])[H])[H])[H])[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O)[C@@H](C)O%10)C(C)=CO4)[H]
Molecular Formula
C50H78O24
Molecular Weight
1063.14
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

parisyunnanoside H
CAS Number1369500-64-0
PubChem CID60154885
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(1'S,2R,2'S,3S,4S,4'S,7'R,8'R,9'S,12'S,13'R,14'R,16'R)-3,16'-dihydroxy-7'-(hydroxymethyl)-5,9',13'-trimethyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[3,4-dihydropyran-2,6'-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene]-14'-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC50H78O24
Molecular Weight1063.1
XLogP-4.2
Topological Polar Surface Area376
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count24
Rotatable Bond Count10
Heavy Atom Count74
Formal Charge0
Complexity2050
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@@H]3C[C@@H](CC4=CC[C@@H]5[C@@H]([C@@]34C)CC[C@]6([C@H]5C[C@H]7[C@@H]6[C@@H]([C@]8(O7)[C@H]([C@H](C(=CO8)C)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)C)O)O)O)O)CO)C)O)CO)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O
InChI
InChI=1S/C50H78O24/c1-17-15-66-50(43(64)40(17)71-45-38(62)35(59)31(55)18(2)67-45)25(13-51)30-27(74-50)12-24-22-7-6-20-10-21(53)11-29(49(20,5)23(22)8-9-48(24,30)4)70-47-42(73-46-39(63)36(60)32(56)19(3)68-46)41(34(58)28(14-52)69-47)72-44-37(61)33(57)26(54)16-65-44/h6,15,18-19,21-47,51-64H,7-14,16H2,1-5H3/t18-,19+,21-,22-,23+,24+,25+,26-,27+,28-,29-,30+,31+,32+,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+/m1/s1
InChIKey
BQKCPSHXKGIVAU-YLUVRYELSA-N
Chemical Structure
2D Structure
2D structure of parisyunnanoside H
CAS: 1369500-64-0
CID: 60154885
Formula: C50H78O24
MW: 1063.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1063.1
XLogP3-4.2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count24
Rotatable Bond Count10
Exact Mass1062.48830335
Monoisotopic Mass1062.48830335
Topological Polar Surface Area376 Ų
Heavy Atom Count74
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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