Fex [Fluorescein-5-Ex, Succinimidyl Ester]

Synopsis, Chemistry

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Fex [Fluorescein-5-Ex, Succinimidyl Ester]

Also known as:

Molecular Formula

C₂₉H₂₂N₂O₁₀S

Molecular Weight

590.6 g/mol

InChI Key

DVTUOHFPWWCKFH-UHFFFAOYSA-N

1 2D Structure

Fex [Fluorescein-5-Ex, Succinimidyl Ester]

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2,5-dioxopyrrolidin-1-yl) 3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]sulfanylpropanoate

2.1.2 InChI

InChI=1S/C29H22N2O10S/c32-16-2-5-20-22(12-16)39-23-13-17(33)3-6-21(23)29(20)19-4-1-15(11-18(19)28(38)40-29)30-24(34)14-42-10-9-27(37)41-31-25(35)7-8-26(31)36/h1-6,11-13,32-33H,7-10,14H2,(H,30,34)

2.1.3 InChI Key

DVTUOHFPWWCKFH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CC(=O)N(C1=O)OC(=O)CCSCC(=O)NC2=CC3=C(C=C2)C4(C5=C(C=C(C=C5)O)OC6=C4C=CC(=C6)O)OC3=O

2.2 Create Date

2017-12-18

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₂₂N₂O₁₀S
Molecular Weight	590.6 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	8
Exact Mass	590.09951608 g/mol
Monoisotopic Mass	590.09951608 g/mol
Topological Polar Surface Area	194 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1080
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1