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Validamycin C

CAT: 0926-MAA65070-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MAA65070-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
12650-70-3
Smiles
C1C (C (C (C (C1NC2C=C (C (C (C2O) O) O) COC3C (C (C (C (O3) CO) O) O) O) O) O) OC4C (C (C (C (O4) CO) O) O) O) CO
Molecular Formula
C26H45NO18
Molecular Weight
659.6 g/mol
Controlled
No

Chemical Information

Validamycin C
CAS Number12650-70-3
PubChem CID166727
IUPAC Name2-[[3-[[2,3-dihydroxy-5-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]amino]-4,5,6-trihydroxycyclohexen-1-yl]methoxy]-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
C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)COC3C(C(C(C(O3)CO)O)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)CO
InChI
InChI=1S/C26H45NO18/c28-3-7-1-9(15(33)21(39)24(7)45-26-23(41)20(38)17(35)12(5-30)44-26)27-10-2-8(13(31)18(36)14(10)32)6-42-25-22(40)19(37)16(34)11(4-29)43-25/h2,7,9-41H,1,3-6H2
InChIKey
IUZLKGXGTJOZDV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Validamycin C
CAS: 12650-70-3
CID: 166727
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 Count0
Undefined Atom Stereocenter Count19
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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