SDF/Mol File of Delcorine (C26H41NO7)
Identification of Delcorine Chemical Compound
| Chemical Formula | C26H41NO7 |
|---|---|
| Molecular Weight | 479.60624 g/mol |
| IUPAC Name | (1S,2R,3R,4S,5R,6S,8R,12R,16S,19S,20R,21S)-14-ethyl-4,6,19-trimethoxy-16-(methoxymethyl)-9,11-dioxa-14-azaheptacyclo[10.7.2.1^{2,5}.0^{1,13}.0^{3,8}.0^{8,12}.0^{16,20}]docosan-21-ol |
| SMILES String | CCN4CC2(CCC(OC)C35C6CC7C(CC1(OCOC1(C(O)C23)C45)C6C7OC)OC)COC |
| InChI | InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26+/m1/s1 |
| InChIKey | XTLROSDJDZHIIK-ADRDWWJJSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of Delcorine is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of Delcorine molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying Delcorine Molecule
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Chemical structure of Delcorine
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of Delcorine is available in chemical structure page of Delcorine, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of Delcorine
The molecular weight of Delcorine is available in molecular weight page of Delcorine, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of Delcorine
The chemical formula of Delcorine is given in chemical formula page of Delcorine, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of Delcorine
An alternative way of expressing structural information in text format is InChI. The full standard InChI of Delcorine is:
InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26+/m1/s1
It can provide a standard way to encode the molecular information of Delcorine to facilitate the search for the compound information in databases and on the web.
The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of Delcorine is:
InChIKey=XTLROSDJDZHIIK-ADRDWWJJSA-N
The InChIKey may allow easier web searches for Delcorine, but it needs to be linked to the full InChI to get back to the original structure of the Delcorine since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of Delcorine
The Delcorine compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of Delcorine including the registry numbers are listed below, if available:
- Delcorine
Delcorine Identification Summary Frequently Asked Questions (FAQs)
| What’s the Delcorine formula? |
|---|
| C26H41NO7 |
| How many atoms and what elements are included in the Delcorine molecule? |
| 75 atom(s) - 41 Hydrogen atom(s), 26 Carbon atom(s), 1 Nitrogen atom(s), and 7 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the Delcorine structure? |
| 81 bond(s) - 40 non-H bond(s), 6 rotatable bond(s), 3 five-membered ring(s), 4 six-membered ring(s), 3 seven-membered ring(s), 1 eight-membered ring(s), 4 nine-membered ring(s), 5 ten-membered ring(s), 4 eleven-membered ring(s), 3 twelve-membered ring(s), 1 tertiary amine(s) (aliphatic), 1 hydroxyl group(s), 1 secondary alcohol(s), and 6 ether(s) (aliphatic) |
| What’s the Delcorine’s molar mass? |
| 479.60624 g/mol |
| What’s the SMILES structure of Delcorine? |
| CCN4CC2(CCC(OC)C35C6CC7C(CC1(OCOC1(C(O)C23)C45)C6C7OC)OC)COC |
| What’s the InChI code of Delcorine? |
| InChI=1S/C26H41NO7/c1-6-27-11-23(12-29-2)8-7-17(31-4)25-15-9-14-16(30-3)10-24(18(15)19(14)32-5)26(22(25)27,34-13-33-24)21(28)20(23)25/h14-22,28H,6-13H2,1-5H3/t14-,15-,16+,17+,18-,19+,20-,21+,22?,23+,24-,25+,26+/m1/s1 |
| What’s the InChIKey format of Delcorine? |
| XTLROSDJDZHIIK-ADRDWWJJSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).