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6-SFX

CAT: 0926-YFA35601-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-YFA35601-02Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
148356-01-8
Smiles
C1CC (=O) N (C1=O) OC (=O) CCCCCNC (=O) C2=CC3=C (C=C2) C (=O) OC34C5=C (C=C (C=C5) O) OC6=C4C=CC (=C6) O
Molecular Formula
C31H26N2O10
Molecular Weight
586.5 g/mol
Controlled
No

Chemical Information

5(6)-Sfx,SE
CAS Number148356-01-8
PubChem CID56845988
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]hexanoate
Molecular FormulaC31H26N2O10
Molecular Weight586.5
XLogP2.7
Topological Polar Surface Area169
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Heavy Atom Count43
Formal Charge0
Complexity1090
SMILES
C1CC(=O)N(C1=O)OC(=O)CCCCCNC(=O)C2=CC3=C(C=C2)C(=O)OC34C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O
InChI
InChI=1S/C31H26N2O10/c34-18-6-9-21-24(15-18)41-25-16-19(35)7-10-22(25)31(21)23-14-17(5-8-20(23)30(40)42-31)29(39)32-13-3-1-2-4-28(38)43-33-26(36)11-12-27(33)37/h5-10,14-16,34-35H,1-4,11-13H2,(H,32,39)
InChIKey
OEKZTXDDIMSZIG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5(6)-Sfx,SE
CAS: 148356-01-8
CID: 56845988
Formula: C31H26N2O10
MW: 586.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight586.5
XLogP32.7
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count10
Rotatable Bond Count9
Exact Mass586.15874503
Monoisotopic Mass586.15874503
Topological Polar Surface Area169 Ų
Heavy Atom Count43
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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