Structure & Deep Data of 7-Xylosyltaxol (C52H59NO18)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The 7-Xylosyltaxol molecule contains a total of 137 bond(s). There are 78 non-H bond(s), 25 multiple bond(s), 16 rotatable bond(s), 7 double bond(s), 18 aromatic bond(s), 1 four-membered ring(s), 6 six-membered ring(s), 2 eight-membered ring(s), 1 ten-membered ring(s), 1 twelve-membered ring(s), 3 ester(s) (aliphatic), 1 ester(s) (aromatic), 1 secondary amide(s) (aromatic), 1 ketone(s) (aliphatic), 5 hydroxyl group(s), 4 secondary alcohol(s), 1 tertiary alcohol(s), 3 ether(s) (aliphatic), and 1 Oxetane(s). Images of the chemical structure of 7-Xylosyltaxol are given below:

The 2D chemical structure image of 7-Xylosyltaxol is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 7-Xylosyltaxol 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 7-Xylosyltaxol 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 7-Xylosyltaxol. Download structure data file (SDF/MOL) file of this compound.

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Additional Information for Identifying 7-Xylosyltaxol Molecule

• SMILES (Simplified Molecular-Input Line-Entry System) string of 7-Xylosyltaxol

  The SMILES string of 7-Xylosyltaxol is CC(=O)OC6C(=O)C2(C)C(CC1OCC1(OC(C)=O)C2C(OC(=O)c3ccccc3)C7(O)CC(OC(=O)C(O)C(NC(=O)c4ccccc4)c5ccccc5)C(=C6C7(C)C)C)OC8OCC(O)C(O)C8O, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 7-Xylosyltaxol.

• Structure Data File (SDF/MOL File) of 7-Xylosyltaxol

  The structure data file (SDF/MOL File) of 7-Xylosyltaxol is available for download in the SDF page of 7-Xylosyltaxol, which provides the information about the atoms, bonds, connectivity and coordinates of 7-Xylosyltaxol. The 7-Xylosyltaxol structure data file can be imported to most of the cheminformatics software systems and applications.

• Chemical formula of 7-Xylosyltaxol

  The molecular formula of 7-Xylosyltaxol is available in chemical formula page of 7-Xylosyltaxol, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• Molecular weight of 7-Xylosyltaxol

  The molecular weight of 7-Xylosyltaxol is available in molecular weight page of 7-Xylosyltaxol, 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 7-Xylosyltaxol

  The 7-Xylosyltaxol compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 7-Xylosyltaxol including the various registry numbers, if available:

  • 90332-66-4
  • Taxol-7-xyloside
  • 7-Xylosyltaxol

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7-Xylosyltaxol Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of 7-Xylosyltaxol?
C52H59NO18
How many atoms and what are the elements included the 7-Xylosyltaxol molecule?
130 atom(s) - 59 Hydrogen atom(s), 52 Carbon atom(s), 1 Nitrogen atom(s), and 18 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the 7-Xylosyltaxol structure?
137 bond(s) - 78 non-H bond(s), 25 multiple bond(s), 16 rotatable bond(s), 7 double bond(s), 18 aromatic bond(s), 1 four-membered ring(s), 6 six-membered ring(s), 2 eight-membered ring(s), 1 ten-membered ring(s), 1 twelve-membered ring(s), 3 ester(s) (aliphatic), 1 ester(s) (aromatic), 1 secondary amide(s) (aromatic), 1 ketone(s) (aliphatic), 5 hydroxyl group(s), 4 secondary alcohol(s), 1 tertiary alcohol(s), 3 ether(s) (aliphatic), and 1 Oxetane(s)
What’s the 7-Xylosyltaxol’s molecular weight?
986.02076 g/mol
What’s the SMILES code of 7-Xylosyltaxol?
CC(=O)OC6C(=O)C2(C)C(CC1OCC1(OC(C)=O)C2C(OC(=O)c3ccccc3)C7(O)CC(OC(=O)C(O)C(NC(=O)c4ccccc4)c5ccccc5)C(=C6C7(C)C)C)OC8OCC(O)C(O)C8O
What’s the InChI string of 7-Xylosyltaxol?
InChI=1S/C52H59NO18/c1-26-33(68-47(63)39(58)37(29-16-10-7-11-17-29)53-45(61)30-18-12-8-13-19-30)23-52(64)44(70-46(62)31-20-14-9-15-21-31)42-50(6,43(60)41(67-27(2)54)36(26)49(52,4)5)34(22-35-51(42,25-66-35)71-28(3)55)69-48-40(59)38(57)32(56)24-65-48/h7-21,32-35,37-42,44,48,56-59,64H,22-25H2,1-6H3,(H,53,61)/t32-,33+,34+,35-,37+,38+,39-,40-,41-,42+,44+,48+,50-,51+,52-/m1/s1
What’s the InChIKey code of 7-Xylosyltaxol?
ZVEGOBHUZTXSFK-TZIKQHFSSA-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).