Structure & Deep Data of 4-Hydroxytamoxifen beta-glucuronide (C32H37NO8)
Identification of 4-Hydroxytamoxifen beta-glucuronide Chemical Compound
Chemical Formula | C32H37NO8 |
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Molecular Weight | 563.63808 g/mol |
IUPAC Name | (2S,3S,4R,5R,6S)-3-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid |
SMILES String | CCC(=C(c1ccc(OCCN(C)C)cc1)C2(O)C(O)C(O)C(OC2C(O)=O)Oc3ccccc3)c4ccccc4 |
InChI | InChI=1S/C32H37NO8/c1-4-25(21-11-7-5-8-12-21)26(22-15-17-23(18-16-22)39-20-19-33(2)3)32(38)28(35)27(34)31(41-29(32)30(36)37)40-24-13-9-6-10-14-24/h5-18,27-29,31,34-35,38H,4,19-20H2,1-3H3,(H,36,37)/b26-25-/t27-,28-,29-,31-,32+/m1/s1 |
InChIKey | SVFHAYXIYPCIFK-DKNZORBSSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 4-Hydroxytamoxifen beta-glucuronide molecule contains a total of 81 bond(s). There are 44 non-H bond(s), 20 multiple bond(s), 11 rotatable bond(s), 2 double bond(s), 18 aromatic bond(s), 4 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 tertiary amine(s) (aliphatic), 4 hydroxyl group(s), 2 secondary alcohol(s), 1 tertiary alcohol(s), 1 ether(s) (aliphatic), and 2 ether(s) (aromatic). Images of the chemical structure of 4-Hydroxytamoxifen beta-glucuronide are given below:
The 2D chemical structure image of 4-Hydroxytamoxifen beta-glucuronide is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-Hydroxytamoxifen beta-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 4-Hydroxytamoxifen beta-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 4-Hydroxytamoxifen beta-glucuronide. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 4-Hydroxytamoxifen beta-glucuronide is provided here.
The 4-Hydroxytamoxifen beta-glucuronide molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the 4-Hydroxytamoxifen beta-glucuronide molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of 4-Hydroxytamoxifen beta-glucuronide can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying 4-Hydroxytamoxifen beta-glucuronide Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-Hydroxytamoxifen beta-glucuronide
The SMILES string of 4-Hydroxytamoxifen beta-glucuronide is CCC(=C(c1ccc(OCCN(C)C)cc1)C2(O)C(O)C(O)C(OC2C(O)=O)Oc3ccccc3)c4ccccc4, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-Hydroxytamoxifen beta-glucuronide.
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Structure Data File (SDF/MOL File) of 4-Hydroxytamoxifen beta-glucuronide
The structure data file (SDF/MOL File) of 4-Hydroxytamoxifen beta-glucuronide is available for download in the SDF page of 4-Hydroxytamoxifen beta-glucuronide, which provides the information about the atoms, bonds, connectivity and coordinates of 4-Hydroxytamoxifen beta-glucuronide. The 4-Hydroxytamoxifen beta-glucuronide structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-Hydroxytamoxifen beta-glucuronide
The molecular formula of 4-Hydroxytamoxifen beta-glucuronide is available in chemical formula page of 4-Hydroxytamoxifen beta-glucuronide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of 4-Hydroxytamoxifen beta-glucuronide
The molecular weight of 4-Hydroxytamoxifen beta-glucuronide is available in molecular weight page of 4-Hydroxytamoxifen beta-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.
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Other names (synonyms) or registry numbers of 4-Hydroxytamoxifen beta-glucuronide
The 4-Hydroxytamoxifen beta-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 4-Hydroxytamoxifen beta-glucuronide including the various registry numbers, if available:
- (2S,3S,4R,5R,6S)-3-[(Z)-1-[4-(2-dimethylaminoethyloxy)phenyl]-2-phenylbut-1-enyl]-3,4,5-trihydroxy-6-phenoxyoxane-2-carboxylic acid
- (Z)-4-HYDROXY TAMOXIFEN O-BETA-D-GLUCURONIDE
- 4-Htbg
- 4-Hydroxytamoxifen beta-glucuronide
4-Hydroxytamoxifen beta-glucuronide Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-Hydroxytamoxifen beta-glucuronide? |
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C32H37NO8 |
How many atoms and what are the elements included the 4-Hydroxytamoxifen beta-glucuronide molecule? |
78 atom(s) - 37 Hydrogen atom(s), 32 Carbon atom(s), 1 Nitrogen atom(s), and 8 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 4-Hydroxytamoxifen beta-glucuronide structure? |
81 bond(s) - 44 non-H bond(s), 20 multiple bond(s), 11 rotatable bond(s), 2 double bond(s), 18 aromatic bond(s), 4 six-membered ring(s), 1 carboxylic acid(s) (aliphatic), 1 tertiary amine(s) (aliphatic), 4 hydroxyl group(s), 2 secondary alcohol(s), 1 tertiary alcohol(s), 1 ether(s) (aliphatic), and 2 ether(s) (aromatic) |
What’s the 4-Hydroxytamoxifen beta-glucuronide’s molecular weight? |
563.63808 g/mol |
What’s the SMILES code of 4-Hydroxytamoxifen beta-glucuronide? |
CCC(=C(c1ccc(OCCN(C)C)cc1)C2(O)C(O)C(O)C(OC2C(O)=O)Oc3ccccc3)c4ccccc4 |
What’s the InChI string of 4-Hydroxytamoxifen beta-glucuronide? |
InChI=1S/C32H37NO8/c1-4-25(21-11-7-5-8-12-21)26(22-15-17-23(18-16-22)39-20-19-33(2)3)32(38)28(35)27(34)31(41-29(32)30(36)37)40-24-13-9-6-10-14-24/h5-18,27-29,31,34-35,38H,4,19-20H2,1-3H3,(H,36,37)/b26-25-/t27-,28-,29-,31-,32+/m1/s1 |
What’s the InChIKey code of 4-Hydroxytamoxifen beta-glucuronide? |
SVFHAYXIYPCIFK-DKNZORBSSA-N |
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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).