What is the molecular formula of tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone?

tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone has a molecular formula of C26H28O2

tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone

Q: What is the InChI Key of tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone molecule?

The InChI Key of tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone is: VCCFXIPAPPWUDM-UHFFFAOYSA-N.

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone?

The molecule tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone presents a molecular formula of C26H28O2 and its IUPAC name is tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-dione.

3D structure

Cartesian coordinates

Geometry of tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone VCCFXIPAPPWUDM-UHFFFAOYSA-N chemical compound 2D structure molecule svg — tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone

Molecule descriptors

IUPAC name	tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-quinone
InChI code	InChI=1S/C26H28O2/c27-25-15-5-1-3-9-19-11-7-13-23-21(19)17-18-22-20(12-8-14-24(22)23)10-4-2-6-16-26(25)28/h7-8,11-14,17-18H,1-6,9-10,15-16H2
InChI Key	VCCFXIPAPPWUDM-UHFFFAOYSA-N
SMILES	C1CCC2=C3C=CC4=C(CCCCCC(=O)C(=O)CC1)C=CC=C4C3=CC=C2

Physico-Chemical properties

IUPAC name	tetracyclo[20.4.0.04,9.05,26]hexacosa-1(22),2,4(9),5,7,23,25-heptaene-15,16-dione
Molecular formula	C26H28O2
Molecular weight	372.5
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity
LogP	6.8
Topological polar surface area	34.1

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.