Validamycin E

CAT: 0926-MAA65071-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-MAA65071-01Size:5 mg

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CAS Number

12650-71-4

Smiles

C1C (C (C (C (C1NC2C=C (C (C (C2O) O) O) CO) O) O) OC3C (C (C (C (O3) CO) OC4C (C (C (C (O4) CO) O) O) O) O) O) CO

Molecular Formula

C26H45NO18

Molecular Weight

659.6 g/mol

Controlled

Chemical Information

Validamycin E

Validamycin E is a glycoside.

CAS Number	12650-71-4
PubChem CID	139589200
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 Formula	C26H45NO18
Molecular Weight	659.6
XLogP	-8.4
Topological Polar Surface Area	332
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	10
Heavy Atom Count	45
Formal Charge	0
Complexity	978

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

CAS: 12650-71-4

CID: 139589200

Formula: C26H45NO18

MW: 659.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	659.6
XLogP3	-8.4
Hydrogen Bond Donor Count	15
Hydrogen Bond Acceptor Count	19
Rotatable Bond Count	10
Exact Mass	659.26366359
Monoisotopic Mass	659.26366359
Topological Polar Surface Area	332 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	978
Isotope Atom Count	0
Defined Atom Stereocenter Count	19
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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V012-1G	Validamycin
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TRC-V943443-50MG	Validamycin D
AR-V01074-01	Validamycin B
TRC-V943438-50MG	Validamycin C
TRC-V943445-50MG	Validamycin E

Validamycin E

Chemical Information

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