Structure & Deep Data of Bufotalidin (C24H32O6)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Bufotalidin molecule contains a total of 66 bond(s). There are 34 non-H bond(s), 4 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 1 five-membered ring(s), 4 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 ester(s) (aliphatic), 1 aldehyde(s) (aliphatic), 3 hydroxyl group(s), 1 secondary alcohol(s), and 2 tertiary alcohol(s). Images of the chemical structure of Bufotalidin are given below:

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

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Additional Information for Identifying Bufotalidin Molecule

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

  The SMILES string of Bufotalidin is CC34CCC1C(CCC2(O)CC(O)CCC12C=O)C3(O)CCC4c5ccc(=O)oc5, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Bufotalidin.

• Structure Data File (SDF/MOL File) of Bufotalidin

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

• Chemical formula of Bufotalidin

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

• Molecular weight of Bufotalidin

  The molecular weight of Bufotalidin is available in molecular weight page of Bufotalidin, 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 Bufotalidin

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

  • (3S,5S,10S,13R,14S,17R)-3,5,14-trihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
  • (2S,5S,7S,11S,14S,15R)-5,7,11-TRIHYDROXY-15-METHYL-14-(2-OXO-2H-PYRAN-5-YL)TETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADECANE-2-CARBALDEHYDE
  • Bufa-20,22-dienolide, 3,5,14-trihydroxy-19-oxo-, (3beta,5beta)-
  • 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5,14-TRIHYDROXY-19-OXO-
  • 19-Oxo-3-beta,5,14-trihydroxy-5-beta-bufa-20,22-dienolide
  • Hellebrigenin
  • Bufotalidin

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Bufotalidin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Bufotalidin?
C24H32O6
How many atoms and what are the elements included the Bufotalidin molecule?
62 atom(s) - 32 Hydrogen atom(s), 24 Carbon atom(s), and 6 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Bufotalidin structure?
66 bond(s) - 34 non-H bond(s), 4 multiple bond(s), 2 rotatable bond(s), 4 double bond(s), 1 five-membered ring(s), 4 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 ester(s) (aliphatic), 1 aldehyde(s) (aliphatic), 3 hydroxyl group(s), 1 secondary alcohol(s), and 2 tertiary alcohol(s)
What’s the Bufotalidin’s molecular weight?
416.50728 g/mol
What’s the SMILES code of Bufotalidin?
CC34CCC1C(CCC2(O)CC(O)CCC12C=O)C3(O)CCC4c5ccc(=O)oc5
What’s the InChI string of Bufotalidin?
InChI=1S/C24H32O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13-14,16-19,26,28-29H,4-12H2,1H3/t16-,17+,18?,19?,21+,22-,23-,24-/m0/s1
What’s the InChIKey code of Bufotalidin?
TVKPTWJPKVSGJB-RTTJAOCVSA-N

51 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).