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Dihydroeponemycin

CAT: 0926-BFA46364-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-BFA46364-01Size:1 mg
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CAS Number
126463-64-7
MDL Number
MFCD17215971
Smiles
CC (C) CCCCC (=O) NC (CO) C (=O) NC (CC (C) C) C (=O) C1 (CO1) CO
Molecular Formula
C20H36N2O6
Molecular Weight
400.5 g/mol
Controlled
No

Chemical Information

Dihydroeponemycin

structure in first source

CAS Number126463-64-7
PubChem CID10092400
IUPAC NameN-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-6-methylheptanamide
Molecular FormulaC20H36N2O6
Molecular Weight400.5
XLogP1.2
Topological Polar Surface Area128
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count28
Formal Charge0
Complexity537
SMILES
CC(C)CCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)[C@]1(CO1)CO
InChI
InChI=1S/C20H36N2O6/c1-13(2)7-5-6-8-17(25)21-16(10-23)19(27)22-15(9-14(3)4)18(26)20(11-24)12-28-20/h13-16,23-24H,5-12H2,1-4H3,(H,21,25)(H,22,27)/t15-,16-,20+/m0/s1
InChIKey
IUDBVFIQSSOIDB-TWOQFEAHSA-N
Chemical Structure
2D Structure
2D structure of Dihydroeponemycin
CAS: 126463-64-7
CID: 10092400
Formula: C20H36N2O6
MW: 400.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.5
XLogP31.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass400.25733687
Monoisotopic Mass400.25733687
Topological Polar Surface Area128 Ų
Heavy Atom Count28
Formal Charge0
Complexity537
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
A8172-SDihydroeponemycin
A14932-5Dihydroeponemycin 5mg
A14932-25Dihydroeponemycin 25mg
A14932-1Dihydroeponemycin 1mg

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