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Beta-Chaconine

CAT: 1596-AR-C07074-06Size: 250 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C07074-06Size:250 Units
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CAS Number
472-51-5
Molecular Formula
C39<.sub>H63<.sub>NO10<.sub>
Molecular Weight
705.93
API Name
Chaconine

Chemical Information

(3beta)-Solanid-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside

β-chaconine has been reported in Solanum tuberosum, Fritillaria thunbergii, and other organisms with data available.

CAS Number472-51-5
PubChem CID119393
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-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]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC39H63NO10
Molecular Weight705.9
XLogP3.4
Topological Polar Surface Area162
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Heavy Atom Count50
Formal Charge0
Complexity1290
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)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)C
InChI
InChI=1S/C39H63NO10/c1-18-6-9-26-19(2)29-27(40(26)16-18)15-25-23-8-7-21-14-22(10-12-38(21,4)24(23)11-13-39(25,29)5)48-37-35(33(45)31(43)28(17-41)49-37)50-36-34(46)32(44)30(42)20(3)47-36/h7,18-20,22-37,41-46H,6,8-17H2,1-5H3/t18-,19+,20-,22-,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+,33-,34+,35+,36-,37+,38-,39-/m0/s1
InChIKey
ZLSYCIYRYZUJCZ-MTXMLOAPSA-N
Chemical Structure
2D Structure
2D structure of (3beta)-Solanid-5-en-3-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CAS: 472-51-5
CID: 119393
Formula: C39H63NO10
MW: 705.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight705.9
XLogP33.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count11
Rotatable Bond Count5
Exact Mass705.44519721
Monoisotopic Mass705.44519721
Topological Polar Surface Area162 Ų
Heavy Atom Count50
Formal Charge0
Complexity1290
Isotope Atom Count0
Defined Atom Stereocenter Count21
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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