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Ilexsaponin A

CAT: 0013-GTR19260580Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19260580Size:25 mg
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Description
Ilexsaponin A
CAS Number
108524-93-2
Purity
98.0% (HPLC)
Notes
For research use only.

Chemical Information

Ilexsaponin A1

Ilexsaponin A1 has been reported in Ilex pubescens and Mussaenda pubescens with data available.

CAS Number108524-93-2
PubChem CID72163175
IUPAC Name(3S,4R,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
Molecular FormulaC36H56O11
Molecular Weight664.8
XLogP3.4
Topological Polar Surface Area194
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count47
Formal Charge0
Complexity1320
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H56O11/c1-18-9-14-36(30(44)47-28-26(41)25(40)24(39)20(17-37)46-28)16-15-32(3)19(27(36)35(18,6)45)7-8-21-31(2)12-11-23(38)34(5,29(42)43)22(31)10-13-33(21,32)4/h7,18,20-28,37-41,45H,8-17H2,1-6H3,(H,42,43)/t18-,20-,21-,22-,23+,24-,25+,26-,27-,28+,31-,32-,33-,34-,35-,36+/m1/s1
InChIKey
AWFZJSUJFSUBQU-MOJLLMCOSA-N
Chemical Structure
2D Structure
2D structure of Ilexsaponin A1
CAS: 108524-93-2
CID: 72163175
Formula: C36H56O11
MW: 664.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight664.8
XLogP33.4
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass664.38226260
Monoisotopic Mass664.38226260
Topological Polar Surface Area194 Ų
Heavy Atom Count47
Formal Charge0
Complexity1320
Isotope Atom Count0
Defined Atom Stereocenter Count16
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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