Structure & Deep Data of Darunavir O-|A-D-Glucuronide (C33H45N3O13S)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Darunavir O-|A-D-Glucuronide molecule contains a total of 99 bond(s). There are 54 non-H bond(s), 16 multiple bond(s), 15 rotatable bond(s), 4 double bond(s), 12 aromatic bond(s), 2 five-membered ring(s), 3 six-membered ring(s), 1 eight-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 (thio-) carbamate(s) (aliphatic), 1 primary amine(s) (aromatic), 4 hydroxyl group(s), 3 secondary alcohol(s), 4 ether(s) (aliphatic), 1 sulfonamide(s) (thio-/dithio-), and 2 Oxolane(s). Images of the chemical structure of Darunavir O-|A-D-Glucuronide are given below:

The 2D chemical structure image of Darunavir O-|A-D-Glucuronide is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Darunavir O-|A-D-Glucuronide are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.

The 3D chemical structure image of Darunavir O-|A-D-Glucuronide is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Darunavir O-|A-D-Glucuronide. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying Darunavir O-|A-D-Glucuronide Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of Darunavir O-|A-D-Glucuronide

  The SMILES string of Darunavir O-|A-D-Glucuronide is CC(C)CN(CC(OC1OC(C(O)C(O)C1O)C(O)=O)C(Cc2ccccc2)NC(=O)OC3COC4OCCC34)S(=O)(=O)c5ccc(N)cc5, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Darunavir O-|A-D-Glucuronide.

• Structure Data File (SDF/MOL File) of Darunavir O-|A-D-Glucuronide

  The structure data file (SDF/MOL File) of Darunavir O-|A-D-Glucuronide is available for download in the SDF page of Darunavir O-|A-D-Glucuronide, which provides the information about the atoms, bonds, connectivity and coordinates of Darunavir O-|A-D-Glucuronide. The Darunavir O-|A-D-Glucuronide structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of Darunavir O-|A-D-Glucuronide

  The molecular formula of Darunavir O-|A-D-Glucuronide is available in chemical formula page of Darunavir O-|A-D-Glucuronide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of Darunavir O-|A-D-Glucuronide

  The molecular weight of Darunavir O-|A-D-Glucuronide is available in molecular weight page of Darunavir O-|A-D-Glucuronide, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.

• Other names (synonyms) or registry numbers of Darunavir O-|A-D-Glucuronide

  The Darunavir O-|A-D-Glucuronide compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Darunavir O-|A-D-Glucuronide including the various registry numbers, if available:

  • (2R,3S)-1-[(4-Aminobenzene-1-sulfonyl)(2-methylpropyl)amino]-3-[({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy}carbonyl)amino]-4-phenylbutan-2-yl beta-D-glucopyranosiduronic acid
  • (1R,2S)-1-[[[(4-Aminophenyl)sulfonyl](2-methylpropyl)amino]methyl]-2-[[[[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl]oxy]carbonyl]amino]-3-phenylpropyl |A-D-Glucopyranosiduronic Acid
  • Darunavir O-|A-D-Glucuronide
  • 1159613-27-0

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Darunavir O-|A-D-Glucuronide Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Darunavir O-|A-D-Glucuronide?
C33H45N3O13S
How many atoms and what are the elements included the Darunavir O-|A-D-Glucuronide molecule?
95 atom(s) - 45 Hydrogen atom(s), 33 Carbon atom(s), 3 Nitrogen atom(s), 13 Oxygen atom(s), and 1 Sulfur atom(s)
How many chemical bonds and what kind of bonds are included the Darunavir O-|A-D-Glucuronide structure?
99 bond(s) - 54 non-H bond(s), 16 multiple bond(s), 15 rotatable bond(s), 4 double bond(s), 12 aromatic bond(s), 2 five-membered ring(s), 3 six-membered ring(s), 1 eight-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 (thio-) carbamate(s) (aliphatic), 1 primary amine(s) (aromatic), 4 hydroxyl group(s), 3 secondary alcohol(s), 4 ether(s) (aliphatic), 1 sulfonamide(s) (thio-/dithio-), and 2 Oxolane(s)
What’s the Darunavir O-|A-D-Glucuronide’s molecular weight?
723.7877 g/mol
What’s the SMILES code of Darunavir O-|A-D-Glucuronide?
CC(C)CN(CC(OC1OC(C(O)C(O)C1O)C(O)=O)C(Cc2ccccc2)NC(=O)OC3COC4OCCC34)S(=O)(=O)c5ccc(N)cc5
What’s the InChI string of Darunavir O-|A-D-Glucuronide?
InChI=1S/C33H45N3O13S/c1-18(2)15-36(50(43,44)21-10-8-20(34)9-11-21)16-24(47-32-28(39)26(37)27(38)29(49-32)30(40)41)23(14-19-6-4-3-5-7-19)35-33(42)48-25-17-46-31-22(25)12-13-45-31/h3-11,18,22-29,31-32,37-39H,12-17,34H2,1-2H3,(H,35,42)(H,40,41)/t22-,23-,24+,25-,26-,27-,28+,29-,31+,32+/m0/s1
What’s the InChIKey code of Darunavir O-|A-D-Glucuronide?
QZOVHLAWBUMQFG-XXNFXRIYSA-N

10 The contents of this page can freely be shared if cited as follows:
Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).