Structure & Deep Data of Mertansine (C35H48ClN3O10S)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Mertansine molecule contains a total of 101 bond(s). There are 53 non-H bond(s), 12 multiple bond(s), 8 rotatable bond(s), 6 double bond(s), 6 aromatic bond(s), 1 three-membered ring(s), 2 six-membered ring(s), 1 ester(s) (aliphatic), 2 tertiary amide(s) (aliphatic), 1 (thio-) carbamate(s) (aliphatic), 1 hydroxyl group(s), 2 ether(s) (aliphatic), 1 ether(s) (aromatic), 1 thiol(s), and 1 Oxirane(s). Images of the chemical structure of Mertansine are given below:

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

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Additional Information for Identifying Mertansine Molecule

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

  The SMILES string of Mertansine is COC3C=CC=C(C)Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C2(C)OC2C(C)C4CC3(O)NC(=O)O4, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Mertansine.

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

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

• Chemical formula of Mertansine

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

• Molecular weight of Mertansine

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

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

  • 139504-50-0
  • Mertansine

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Mertansine Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Mertansine?
C35H48ClN3O10S
How many atoms and what are the elements included the Mertansine molecule?
98 atom(s) - 48 Hydrogen atom(s), 35 Carbon atom(s), 3 Nitrogen atom(s), 10 Oxygen atom(s), 1 Sulfur atom(s), and 1 Chlorine atom(s)
How many chemical bonds and what kind of bonds are included the Mertansine structure?
101 bond(s) - 53 non-H bond(s), 12 multiple bond(s), 8 rotatable bond(s), 6 double bond(s), 6 aromatic bond(s), 1 three-membered ring(s), 2 six-membered ring(s), 1 ester(s) (aliphatic), 2 tertiary amide(s) (aliphatic), 1 (thio-) carbamate(s) (aliphatic), 1 hydroxyl group(s), 2 ether(s) (aliphatic), 1 ether(s) (aromatic), 1 thiol(s), and 1 Oxirane(s)
What’s the Mertansine’s molecular weight?
738.28772 g/mol
What’s the SMILES code of Mertansine?
COC3C=CC=C(C)Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCS)C2(C)OC2C(C)C4CC3(O)NC(=O)O4
What’s the InChI string of Mertansine?
InChI=1S/C35H48ClN3O10S/c1-19-10-9-11-26(46-8)35(44)18-25(47-33(43)37-35)20(2)31-34(4,49-31)27(48-32(42)21(3)38(5)28(40)12-13-50)17-29(41)39(6)23-15-22(14-19)16-24(45-7)30(23)36/h9-11,15-16,20-21,25-27,31,44,50H,12-14,17-18H2,1-8H3,(H,37,43)
What’s the InChIKey code of Mertansine?
ANZJBCHSOXCCRQ-UHFFFAOYSA-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).