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α-Solanine

CAT: 1299-RG-E140988-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-E140988-01Size:10 mg
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CAS Number
20562-02-1
Synonyms
Alpha-Solanine; (2S,3R,4S,5S,6R) -2- (((2R,3S,4S,5R,6R) -3-hydroxy-2- (hydroxymethyl) -6- (((4S,6aR,6bS,8aS,8bR,9S,9aR,12S,14aS,15aS,15bS) -6a,8a,9,12-tetramethyl-3,4,5,6,6a,6b,7,8,8a,8b,9,9a,10,11,12,13,14a,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]indolizin-4-yl) oxy) -5- (((2S,3R,4R,5R,6S) -3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) tetrahydro-2H-pyran-4-yl) oxy) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol
Molecular Formula
C45H73NO15
Molecular Weight
868.07
Target Alternative Name
Solanine
Product Name Synonym
Alpha-Solanine; (2S,3R,4S,5S,6R) -2- (((2R,3S,4S,5R,6R) -3-hydroxy-2- (hydroxymethyl) -6- (((4S,6aR,6bS,8aS,8bR,9S,9aR,12S,14aS,15aS,15bS) -6a,8a,9,12-tetramethyl-3,4,5,6,6a,6b,7,8,8a,8b,9,9a,10,11,12,13,14a,15,15a,15b-icosahydro-1H-naphtho[2',1':4,5]indeno[1,2-b]indolizin-4-yl) oxy) -5- (((2S,3R,4R,5R,6S) -3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl) oxy) tetrahydro-2H-pyran-4-yl) oxy) -6- (hydroxymethyl) tetrahydro-2H-pyran-3,4,5-triol

Chemical Information

alpha-Solanine

Solanine is a glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (Solanum tuberosum). It is a trisccharide derivative of solanidine [(22beta)-solanid-5-en-3beta-ol]. It has a role as an antineoplastic agent, a phytotoxin, an apoptosis inducer and a plant metabolite. It is a glycoalkaloid, an organic heterohexacyclic compound, a steroid saponin and a trisaccharide derivative. It is functionally related to a solanidine.

CAS Number20562-02-1
PubChem CID9549171
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC45H73NO15
Molecular Weight868.1
XLogP1.8
Topological Polar Surface Area241
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Heavy Atom Count61
Formal Charge0
Complexity1590
SMILES
C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)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)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C
InChI
InChI=1S/C45H73NO15/c1-19-6-9-27-20(2)31-28(46(27)16-19)15-26-24-8-7-22-14-23(10-12-44(22,4)25(24)11-13-45(26,31)5)57-43-40(61-41-37(54)35(52)32(49)21(3)56-41)39(34(51)30(18-48)59-43)60-42-38(55)36(53)33(50)29(17-47)58-42/h7,19-21,23-43,47-55H,6,8-18H2,1-5H3/t19-,20+,21-,23-,24+,25-,26-,27+,28-,29+,30+,31-,32-,33+,34-,35+,36-,37+,38+,39-,40+,41-,42-,43+,44-,45-/m0/s1
InChIKey
ZGVSETXHNHBTRK-UDJLNJFBSA-N
Chemical Structure
2D Structure
2D structure of alpha-Solanine
CAS: 20562-02-1
CID: 9549171
Formula: C45H73NO15
MW: 868.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight868.1
XLogP31.8
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count16
Rotatable Bond Count8
Exact Mass867.49802062
Monoisotopic Mass867.49802062
Topological Polar Surface Area241 Ų
Heavy Atom Count61
Formal Charge0
Complexity1590
Isotope Atom Count0
Defined Atom Stereocenter Count26
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
297738-01A-Solanine
AB3460α-Solanine
TRC-S676503-2.5MGAlpha-Solanine
AR-S10621-01Gamma-Solanine
HY-N6602Rα-Solanine (Standard)
AR-S10620-01Beta-Solanine
469489-01α-Solanine discontinued. See 297738

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