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Polyphyllin B

CAT: 0607-N1953-20Size: 20 mgDry Ice: NoHazardous: No
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CAT#:0607-N1953-20Size:20 mg
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CAS Number
50773-42-7
Product Name Alternative
(2S,3R,4R,5R,6S)-2-(((2S,3R,4S,5R,6S)-4,5-dihydroxy-6-(((2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-(((2'R,4S,5'R,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2
Sequence
Chonglou saponin II
Field of Research
Natural Products
Purity
0.994
Solubility
insoluble in H2O; ≥16.9 mg/mL in EtOH; ≥49 mg/mL in DMSO
Smiles
O[C@H]1[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O[C@H]4[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O4)[C@H](O[C@@H]5CC6=CC[C@]([C@]([H])(C[C@@]7([H])[C@]8([H])[C@H](C)[C@@]9(CC[C@@H](C)CO9)O7)[C@]8(C)CC%10)([H])[C@@]%10([H])[C@@]6(C)CC5)O[C@@H]3CO
Molecular Formula
C51H82O20
Molecular Weight
1015.18
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Asperin

Formosanin C has been reported in Ypsilandra thibetica, Paris polyphylla var. chinensis, and other organisms with data available.

CAS Number50773-42-7
PubChem CID21603986
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC51H82O20
Molecular Weight1015.2
XLogP0.2
Topological Polar Surface Area295
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Heavy Atom Count71
Formal Charge0
Complexity1900
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C51H82O20/c1-20-10-15-51(62-19-20)21(2)32-30(71-51)17-29-27-9-8-25-16-26(11-13-49(25,6)28(27)12-14-50(29,32)7)66-48-44(70-46-39(59)36(56)34(54)23(4)64-46)41(61)43(31(18-52)67-48)69-47-40(60)37(57)42(24(5)65-47)68-45-38(58)35(55)33(53)22(3)63-45/h8,20-24,26-48,52-61H,9-19H2,1-7H3/t20-,21+,22+,23+,24+,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+,51-/m1/s1
InChIKey
OZIHYFWYFUSXIS-HDDFSWBLSA-N
Chemical Structure
2D Structure
2D structure of Asperin
CAS: 50773-42-7
CID: 21603986
Formula: C51H82O20
MW: 1015.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1015.2
XLogP30.2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count9
Exact Mass1014.53994500
Monoisotopic Mass1014.53994500
Topological Polar Surface Area295 Ų
Heavy Atom Count71
Formal Charge0
Complexity1900
Isotope Atom Count0
Defined Atom Stereocenter Count31
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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TP049263Polyphyllin Ⅵ
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OP59478Polyphyllin C
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