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Tubacin

CAT: 0127-BUP06752-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06752-01Size:1 mg
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CAS Number
537049-40-4
Purity
=95%
Smiles
S(C[C@@H]1O[C@@H](O[C@@H](C1)C2=CC=C(CO)C=C2)C3=CC=C(NC(CCCCCCC(NO)=O)=O)C=C3)C4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6

Chemical Information

Tubacin

N-[4-[(2R,4R,6S)-4-[[(4,5-diphenyl-2-oxazolyl)thio]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide is a member of 1,3-oxazoles.

CAS Number537049-40-4
PubChem CID6675804
IUPAC NameN-[4-[(2R,4R,6S)-4-[(4,5-diphenyl-1,3-oxazol-2-yl)sulfanylmethyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]-N'-hydroxyoctanediamide
Molecular FormulaC41H43N3O7S
Molecular Weight721.9
XLogP6.3
Topological Polar Surface Area168
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Heavy Atom Count52
Formal Charge0
Complexity1060
SMILES
C1[C@@H](O[C@@H](O[C@@H]1C2=CC=C(C=C2)CO)C3=CC=C(C=C3)NC(=O)CCCCCCC(=O)NO)CSC4=NC(=C(O4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C41H43N3O7S/c45-26-28-17-19-29(20-18-28)35-25-34(27-52-41-43-38(30-11-5-3-6-12-30)39(51-41)31-13-7-4-8-14-31)49-40(50-35)32-21-23-33(24-22-32)42-36(46)15-9-1-2-10-16-37(47)44-48/h3-8,11-14,17-24,34-35,40,45,48H,1-2,9-10,15-16,25-27H2,(H,42,46)(H,44,47)/t34-,35+,40+/m1/s1
InChIKey
BHUZLJOUHMBZQY-YXQOSMAKSA-N
Chemical Structure
2D Structure
2D structure of Tubacin
CAS: 537049-40-4
CID: 6675804
Formula: C41H43N3O7S
MW: 721.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight721.9
XLogP36.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count16
Exact Mass721.28217189
Monoisotopic Mass721.28217189
Topological Polar Surface Area168 Ų
Heavy Atom Count52
Formal Charge0
Complexity1060
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

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