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Alpha-Solamarine

CAT: 0931-TN2216-07Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2216-07Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
20318-30-3
Target
Others
Related Pathways
Others
Purity
>99.99%
Bioactivity
Alpha-Solamarine (Solamarine) is a glycoside alkaloid isolated from Solanum nigrum.Alpha-Solamarine is inhibitory to Globodera pallid and may be used for plant defense.
Smiles
C[C@@]12[C@@]3([C@](C[C@]1([C@]4([C@](CC2)([C@]5(C)C(=CC4)C[C@@H](O[C@H]6[C@H](O[C@H]7[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O7)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@@H](CO)O6)CC5)[H])[H])[H])(O[C@]9([C@H]3C)CC[C@H](C)CN9)[H])[H]
Molecular Formula
C45H73NO16
Molecular Weight
884.06
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(3beta,22beta,25S)-Spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-beta-D-galactopyranoside

Alpha-Solamarine is a steroid saponin.

CAS Number20318-30-3
PubChem CID70680623
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'S,6S,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'-piperidine]-16-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 FormulaC45H73NO16
Molecular Weight884.1
XLogP1.1
Topological Polar Surface Area259
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count62
Formal Charge0
Complexity1630
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)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)NC1
InChI
InChI=1S/C45H73NO16/c1-19-8-13-45(46-16-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(54)34(52)31(49)21(3)56-40)38(33(51)29(18-48)59-42)60-41-37(55)35(53)32(50)28(17-47)58-41/h6,19-21,23-42,46-55H,7-18H2,1-5H3/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
QCTMYNGDIBTNSK-AQZQQWEISA-N
Chemical Structure
2D Structure
2D structure of (3beta,22beta,25S)-Spirosol-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-(beta-D-glucopyranosyl-(1->3))-beta-D-galactopyranoside
CAS: 20318-30-3
CID: 70680623
Formula: C45H73NO16
MW: 884.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight884.1
XLogP31.1
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass883.49293524
Monoisotopic Mass883.49293524
Topological Polar Surface Area259 Ų
Heavy Atom Count62
Formal Charge0
Complexity1630
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

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