SDF/Mol File of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one (C20H30O3)
Identification of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one Chemical Compound
| Chemical Formula | C20H30O3 |
|---|---|
| Molecular Weight | 318.4504 g/mol |
| IUPAC Name | (1S,2R,10S,11S,14S,15S,17R)-14,17-dihydroxy-2,14,15-trimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one |
| SMILES String | CC3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(O)CC34C |
| InChI | InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1 |
| InChIKey | UBIBSXMTVJAYTQ-QMNUTNMBSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one 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 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one 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.
chemical table area
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one Molecule
-
Chemical structure of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one is available in chemical structure page of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
The molecular weight of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one is available in molecular weight page of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
-
Chemical formula of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
The chemical formula of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one is given in chemical formula page of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
-
InChI (IUPAC International Chemical Identifier) information of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one is:
InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1
It can provide a standard way to encode the molecular information of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one 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 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one is:
InChIKey=UBIBSXMTVJAYTQ-QMNUTNMBSA-N
The InChIKey may allow easier web searches for 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one, but it needs to be linked to the full InChI to get back to the original structure of the 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
The 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one including the registry numbers are listed below, if available:
- 11alpha-Hydroxy-17alpha-methyltestosterone
- Androst-4-en-3-one, 11,17-dihydroxy-17-methyl-, (11alpha,17beta)- (9CI)
- 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one
- 1807-02-9
11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one Identification Summary Frequently Asked Questions (FAQs)
| What’s the 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one formula? |
|---|
| C20H30O3 |
| How many atoms and what elements are included in the 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one molecule? |
| 53 atom(s) - 30 Hydrogen atom(s), 20 Carbon atom(s), and 3 Oxygen atom(s) |
| How many chemical bonds and what kind of bonds are in the 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one structure? |
| 56 bond(s) - 26 non-H bond(s), 2 multiple bond(s), 2 double bond(s), 1 five-membered ring(s), 3 six-membered ring(s), 1 nine-membered ring(s), 2 ten-membered ring(s), 1 ketone(s) (aliphatic), 2 hydroxyl group(s), 1 secondary alcohol(s), and 1 tertiary alcohol(s) |
| What’s the 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one’s molar mass? |
| 318.4504 g/mol |
| What’s the SMILES structure of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one? |
| CC3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(O)CC34C |
| What’s the InChI code of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one? |
| InChI=1S/C20H30O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h10,14-17,22-23H,4-9,11H2,1-3H3/t14-,15-,16+,17+,18-,19-,20-/m0/s1 |
| What’s the InChIKey format of 11alpha,17beta-Dihydroxy-17-methylandrost-4-en-3-one? |
| UBIBSXMTVJAYTQ-QMNUTNMBSA-N |
13
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).