trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate

C28H14Na3O10Sb — CID 20840786

IUPACtrisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate
SMILESO=C([O-])/C=C/c1c(O[Sb]2OC(=O)c3cc4ccccc4c(/C=C/C(=O)[O-])c3O2)c(C(=O)[O-])cc2ccccc12.[Na+].[Na+].[Na+]
InChIInChI=1S/2C14H10O5.3Na.Sb/c2*15-12(16)6-5-10-9-4-2-1-3-8(9)7-11(13(10)17)14(18)19;;;;/h2*1-7,17H,(H,15,16)(H,18,19);;;;/q;;3*+1;+3/p-6/b2*6-5+;;;;
InChIKeyHPMIMVGGIARIAY-ZIXAZJSVSA-H
MW701.14 g/mol
LogP-8.49
Rot. Bonds7

About trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate

trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate (PubChem CID 20840786) has the molecular formula C28H14Na3O10Sb and a molecular weight of 701.14 g/mol. Its IUPAC name is trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate.

Molecular Properties

Compound Nametrisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate
PubChem CID20840786
Molecular FormulaC28H14Na3O10Sb
Molecular Weight701.14 g/mol
Exact Mass699.93
IUPAC Nametrisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate
SMILESO=C([O-])/C=C/c1c(O[Sb]2OC(=O)c3cc4ccccc4c(/C=C/C(=O)[O-])c3O2)c(C(=O)[O-])cc2ccccc12.[Na+].[Na+].[Na+]
InChIInChI=1S/2C14H10O5.3Na.Sb/c2*15-12(16)6-5-10-9-4-2-1-3-8(9)7-11(13(10)17)14(18)19;;;;/h2*1-7,17H,(H,15,16)(H,18,19);;;;/q;;3*+1;+3/p-6/b2*6-5+;;;;
InChIKeyHPMIMVGGIARIAY-ZIXAZJSVSA-H
XLogP-8.49
TPSA165.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.14
LogP ≤ 5-8.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate?
The IUPAC name of trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate (CID 20840786) is trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate.
What is the SMILES notation for trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate?
The canonical SMILES for trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate is O=C([O-])/C=C/c1c(O[Sb]2OC(=O)c3cc4ccccc4c(/C=C/C(=O)[O-])c3O2)c(C(=O)[O-])cc2ccccc12.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate?
The InChIKey is HPMIMVGGIARIAY-ZIXAZJSVSA-H. The full InChI is InChI=1S/2C14H10O5.3Na.Sb/c2*15-12(16)6-5-10-9-4-2-1-3-8(9)7-11(13(10)17)14(18)19;;;;/h2*1-7,17H,(H,15,16)(H,18,19);;;;/q;;3*+1;+3/p-6/b2*6-5+;;;;.
What are the key properties of trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate?
trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate has a molecular weight of 701.14 g/mol, XLogP of -8.49, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;4-[(E)-2-carboxylatoethenyl]-3-[10-[(E)-2-carboxylatoethenyl]-4-oxobenzo[g][1,3,2]benzodioxastibinin-2-yl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 20840786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).