chempirical

Calcein

C30H26N2O13CAS 1461-15-0622.54 g/mol

Open in Covalent MOL file
OHONOHOHOOOHNOOHOOHOO
Carboxylic acidEsterEtherLactonePhenolTertiary amine

Properties

Molecular formula
C30H26N2O13
Molar mass
622.54 g/mol
Exact mass
622.1435 Da
logP
1.61Crippen estimate
Polar surface area
231.7 Ų
H-bond donors / acceptors
6 / 11
Rotatable bonds
12

Identifiers

CAS number
1461-15-0
SMILES
O=C(O)CN(CC(=O)O)Cc1cc2c(cc1O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21
InChIKey
DEGAKNSWVGKMLS-UHFFFAOYSA-N
InChI
InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36)12-26(37)38)30(18-4-2-1-3-17(18)29(43)45-30)20-6-16(22(34)8-24(20)44-23)10-32(13-27(39)40)14-28(41)42/h1-8,33-34H,9-14H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Glycine, N,N′-[(3′,6′-dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-2′,7′-diyl)bis(methylene)]bis[N-(carboxymethyl)-
  • Fluorescein, 2′,7′-bis[[bis(carboxymethyl)amino]methyl]-
  • Spiro[isobenzofuran-1(3H),9′-[9H]xanthene], glycine deriv.
  • N,N′-[(3′,6′-Dihydroxy-3-oxospiro[isobenzofuran-1(3H),9′-[9H]xanthene]-2′,7′-diyl)bis(methylene)]bis[N-(carboxymethyl)glycine]
  • 2,7-Bis[N,N-bis(carboxymethyl)aminomethylene]fluorescein
  • Fluorescein complexon
  • Acetic acid, [(3′,6′-dihydroxy-2′,7′-fluorandiyl)bis(methylenenitrilo)]tetra-
  • Fluorexon
  • Oftasceine
  • NSC 298193
  • 2,2′,2′′,2′′′-(((3′,6′-Dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9′-xanthene]-2′,7′-diyl)bis(methylene))bis(azanetriyl))tetraacetic acid
  • 2-[[7′-[[Bis(carboxymethyl)amino]methyl]-3′,6′-dihydroxy-3-oxospiro[2-benzofuran-1,9′-xanthene]-2′-yl]methyl-(carboxymethyl)amino]acetic acid

Work with Calcein

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

O-Cresolphthalein complexone2411-89-460 % similar Dichlorofluorescein76-54-059 % similar Fluorescein2321-07-552 % similar Solvent red 49509-34-247 % similar 3′,6′-Dichlorospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one630-88-647 % similar Naphtholphthalein596-01-047 % similar P-Xylenolphthalein50984-88-846 % similar Sodium fluorescein518-47-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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