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Araloside A

CAT: 0127-BUP04351-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04351-01Size:1 mg
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CAS Number
7518-22-1
Synonyms
Chikusetsusaponin IV
Purity
=98%
Smiles
[H][C@@]1(O[C@H]2[C@H](O)[C@@H](O)[C@]([H])(O[C@H]3CC[C@@]4(C)[C@@]([H])(CC[C@]5(C)[C@]4([H])CC=C4[C@]6([H])CC(C)(C)CC[C@@]6(CC[C@@]54C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3(C)C)O[C@@H]2C(O)=O)O[C@@H](CO)[C@H](O)[C@H]1O

Chemical Information

chikusetsusaponin IV

Chikusetsusaponin-IV is a triterpenoid saponin. It has a role as a metabolite.

CAS Number7518-22-1
PubChem CID10079497
IUPAC Name(2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
Molecular FormulaC47H74O18
Molecular Weight927.1
XLogP2.8
Topological Polar Surface Area292
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Heavy Atom Count65
Formal Charge0
Complexity1830
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O)O)O
InChI
InChI=1S/C47H74O18/c1-42(2)14-16-47(41(59)65-39-33(55)30(52)28(50)23(19-48)61-39)17-15-45(6)21(22(47)18-42)8-9-26-44(5)12-11-27(43(3,4)25(44)10-13-46(26,45)7)62-40-34(56)31(53)35(36(64-40)37(57)58)63-38-32(54)29(51)24(20-49)60-38/h8,22-36,38-40,48-56H,9-20H2,1-7H3,(H,57,58)/t22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33+,34+,35-,36-,38-,39-,40+,44-,45+,46+,47-/m0/s1
InChIKey
KQSFNXMDCOFFGW-GNDIVNLPSA-N
Chemical Structure
2D Structure
2D structure of chikusetsusaponin IV
CAS: 7518-22-1
CID: 10079497
Formula: C47H74O18
MW: 927.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight927.1
XLogP32.8
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count18
Rotatable Bond Count10
Exact Mass926.48751551
Monoisotopic Mass926.48751551
Topological Polar Surface Area292 Ų
Heavy Atom Count65
Formal Charge0
Complexity1830
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AB0284Araloside A
T2S0287Araloside V
MBS3840492-01Araloside X
TB0468Araloside VII
HY-N2115RAraloside A (Standard)
371181Araloside A discontinued
MBS5786812Araloside C
CS-O-47282Araloside B

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