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Validamycin (technical)

CAT: 0926-ACA64214Size: 5000 mgDry Ice: NoHazardous: No
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CAT#:0926-ACA64214Size:5000 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
50642-14-3
Smiles
C1CC1CN2CCN3C (=C (N=N3) C (=O) O) C2=O
Molecular Formula
C20H35NO13
Molecular Weight
497.5 g/mol
Controlled
No

Chemical Information

Validamycins

RN given refers to cpd with unknown MF; structure given in Merck Index, 9th ed, #9570 has been revised in fifth source; structure in fifth source; see also record for validamycin A

CAS Number50642-14-3
PubChem CID123131947
IUPAC Name(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC20H35NO13
Molecular Weight497.5
XLogP-6.3
Topological Polar Surface Area253
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Heavy Atom Count34
Formal Charge0
Complexity697
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)O)O)CO
InChI
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-/m1/s1
InChIKey
JARYYMUOCXVXNK-FCFLIOTHSA-N
Chemical Structure
2D Structure
2D structure of Validamycins
CAS: 50642-14-3
CID: 123131947
Formula: C20H35NO13
MW: 497.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight497.5
XLogP3-6.3
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass497.21084017
Monoisotopic Mass497.21084017
Topological Polar Surface Area253 Ų
Heavy Atom Count34
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count14
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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