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CAT: 0926-FRD79694-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-FRD79694-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2280796-94-1
Smiles
CC (=O) OCOC (=O) CN (CC (=O) OCOC (=O) C) C (=O) C (=CC1=CC2=C (C=C (C=C2) N3CCC3) OC1=O) C#N
Molecular Formula
C26H25N3O11
Molecular Weight
555.5 g/mol
Controlled
No

Chemical Information

CID 134128279
CAS Number2280796-94-1
PubChem CID134128279
IUPAC Nameacetyloxymethyl 2-[[2-(acetyloxymethoxy)-2-oxoethyl]-[(E)-3-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-2-cyanoprop-2-enoyl]amino]acetate
Molecular FormulaC26H25N3O11
Molecular Weight555.5
XLogP1.8
Topological Polar Surface Area179
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Heavy Atom Count40
Formal Charge0
Complexity1110
SMILES
CC(=O)OCOC(=O)CN(CC(=O)OCOC(=O)C)C(=O)/C(=C/C1=CC2=C(C=C(C=C2)N3CCC3)OC1=O)/C#N
InChI
InChI=1S/C26H25N3O11/c1-16(30)36-14-38-23(32)12-29(13-24(33)39-15-37-17(2)31)25(34)20(11-27)9-19-8-18-4-5-21(28-6-3-7-28)10-22(18)40-26(19)35/h4-5,8-10H,3,6-7,12-15H2,1-2H3/b20-9+
InChIKey
CLCCMBNDDZVBCA-AWQFTUOYSA-N
Chemical Structure
2D Structure
2D structure of CID 134128279
CAS: 2280796-94-1
CID: 134128279
Formula: C26H25N3O11
MW: 555.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight555.5
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count15
Exact Mass555.14890862
Monoisotopic Mass555.14890862
Topological Polar Surface Area179 Ų
Heavy Atom Count40
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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