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Validamycin D

CAT: 0926-MAA65067-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-MAA65067-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
12650-67-8
Smiles
C1C (C (C (C (C1NC2C=C (C (C (C2O) O) O) CO) O) O) O) COC3C (C (C (C (O3) CO) O) O) O
Molecular Formula
C20H35NO13
Molecular Weight
497.5 g/mol
Controlled
No

Chemical Information

Validamycin D

Validamycin D is a glycoside.

CAS Number12650-67-8
PubChem CID139589201
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,2S,3R,4S,5R)-2,3,4-trihydroxy-5-[[(1R,4S,5R,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]methoxy]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)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C20H35NO13/c22-3-6-1-8(13(26)16(29)11(6)24)21-9-2-7(12(25)17(30)14(9)27)5-33-20-19(32)18(31)15(28)10(4-23)34-20/h1,7-32H,2-5H2/t7-,8+,9+,10+,11-,12-,13-,14-,15+,16+,17+,18-,19+,20+/m0/s1
InChIKey
DZOSEJASWWCMOA-ORQKAPIHSA-N
Chemical Structure
2D Structure
2D structure of Validamycin D
CAS: 12650-67-8
CID: 139589201
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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