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Tentoxin

CAT: 0926-DBA54082-03Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-DBA54082-03Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28540-82-1
MDL Number
MFCD00133844
Smiles
C[C@H]1C (=O) N[C@H] (C (=O) N (/C (=C\C2=CC=CC=C2) /C (=O) NCC (=O) N1C) C) CC (C) C
Molecular Formula
C22H30N4O4
Molecular Weight
414.5 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Tentoxin

Tentoxin is a lactam.

CAS Number28540-82-1
PubChem CID5281143
IUPAC Nametrans-(3S,6S,12Z)-12-benzylidene-1,6,7-trimethyl-3-(2-methylpropyl)-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
Molecular FormulaC22H30N4O4
Molecular Weight414.5
XLogP2
Topological Polar Surface Area98.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count30
Formal Charge0
Complexity697
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N(/C(=C\C2=CC=CC=C2)/C(=O)NCC(=O)N1C)C)CC(C)C
InChI
InChI=1S/C22H30N4O4/c1-14(2)11-17-22(30)26(5)18(12-16-9-7-6-8-10-16)21(29)23-13-19(27)25(4)15(3)20(28)24-17/h6-10,12,14-15,17H,11,13H2,1-5H3,(H,23,29)(H,24,28)/b18-12-/t15-,17-/m0/s1
InChIKey
SIIRBDOFKDACOK-LFXZBHHUSA-N
Chemical Structure
2D Structure
2D structure of Tentoxin
CAS: 28540-82-1
CID: 5281143
Formula: C22H30N4O4
MW: 414.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight414.5
XLogP32
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass414.22670545
Monoisotopic Mass414.22670545
Topological Polar Surface Area98.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity697
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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