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Validamycin E

CAT: 0572-TRC-V943445-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-V943445-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
12650-71-4
Hazard Statement
No Data Available
Smiles
OC[C@H]1C[C@H](NC2C=C(CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1OC3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O
Molecular Formula
C26 H45 N O18
Molecular Weight
659.631
InChI
InChI=1S/C26H45NO18/c28-3-7-1-9(14(33)17(36)13(7)32)27-10-2-8(4-29)23(19(38)15(10)34)44-26-22(41)20(39)24(12(6-31)43-26)45-25-21(40)18(37)16(35)11(5-30)42-25/h1,8-41H,2-6H2/t8-,9?,10+,11-,12-,13-,14+,15+,16-,17+,18+,19-,20-,21-,22-,23-,24-,25-,26?/m1/s1
Additionnal Information
IUPAC name: (2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-6-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Shipping Conditions
Room Temperature

Chemical Information

Validamycin E

Validamycin E is a glycoside.

CAS Number12650-71-4
PubChem CID139589200
IUPAC Name(2R,3R,4S,5S,6S)-2-[(2S,3S,4R,5R,6R)-6-[(1R,2S,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4S,5R,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC26H45NO18
Molecular Weight659.6
XLogP-8.4
Topological Polar Surface Area332
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Heavy Atom Count45
Formal Charge0
Complexity978
SMILES
C1[C@@H]([C@H]([C@H]([C@H]([C@H]1N[C@H]2C=C([C@@H]([C@H]([C@@H]2O)O)O)CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)CO)O)O)O)O)O)CO
InChI
InChI=1S/C26H45NO18/c28-3-7-1-9(14(33)17(36)13(7)32)27-10-2-8(4-29)23(19(38)15(10)34)44-26-22(41)20(39)24(12(6-31)43-26)45-25-21(40)18(37)16(35)11(5-30)42-25/h1,8-41H,2-6H2/t8-,9+,10+,11+,12+,13+,14-,15+,16-,17-,18+,19+,20-,21-,22-,23-,24-,25-,26+/m1/s1
InChIKey
MSZAIRLAOKNKFW-SVKZJSCASA-N
Chemical Structure
2D Structure
2D structure of Validamycin E
CAS: 12650-71-4
CID: 139589200
Formula: C26H45NO18
MW: 659.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight659.6
XLogP3-8.4
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count19
Rotatable Bond Count10
Exact Mass659.26366359
Monoisotopic Mass659.26366359
Topological Polar Surface Area332 Ų
Heavy Atom Count45
Formal Charge0
Complexity978
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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