Structure & Deep Data of Phellochin (C31H52O4)

Chemical Structure Description

A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Phellochin molecule contains a total of 90 bond(s). There are 38 non-H bond(s), 2 multiple bond(s), 6 rotatable 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), 2 secondary alcohol(s), and 1 ether(s) (aliphatic). Images of the chemical structure of Phellochin are given below:

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

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Additional Information for Identifying Phellochin Molecule

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

  The SMILES string of Phellochin is COC(C)(C)C(O)C(O)CC(C)C3CCC4(C)C2=CCC1C(C)(C)C(=O)CCC1(C)C2CCC34C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Phellochin.

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

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

• Chemical formula of Phellochin

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

• Molecular weight of Phellochin

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

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

  • (9R,10R,13S,14S,17R)-17-[(2S,4R,5S)-4,5-dihydroxy-6-methoxy-6-methylheptan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
  • (1R,2R,11S,14R,15S)-14-[(2S,4R,5S)-4,5-DIHYDROXY-6-METHOXY-6-METHYLHEPTAN-2-YL]-2,6,6,11,15-PENTAMETHYLTETRACYCLO[8.7.0.0(2),?.0(1)(1),(1)?]HEPTADEC-9-EN-5-ONE
  • Lanost-7-en-3-one,23,24-dihydroxy-25-methoxy-, (13a,14b,17a,20S,23R,24S)-
  • Lanost-7-en-3-one, 23,24-dihydroxy-25-methoxy-, (13alpha,14beta,17alpha,20S,23R,24S)-
  • AR-1A6563
  • KST-1A1106
  • 24,25-Deepoxy-24-hydroxy-25-methoxyniloticin
  • (5xi,13|A,14|A,20s,23r,24s)-23,24-dihydroxy-25-methoxylanost-7-en-3-one
  • 115334-04-8
  • Phellochin

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Phellochin Identification Summary Frequently Asked Questions (FAQs)

What’s the chemical formula of Phellochin?
C31H52O4
How many atoms and what are the elements included the Phellochin molecule?
87 atom(s) - 52 Hydrogen atom(s), 31 Carbon atom(s), and 4 Oxygen atom(s)
How many chemical bonds and what kind of bonds are included the Phellochin structure?
90 bond(s) - 38 non-H bond(s), 2 multiple bond(s), 6 rotatable 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), 2 secondary alcohol(s), and 1 ether(s) (aliphatic)
What’s the Phellochin’s molecular weight?
488.74218 g/mol
What’s the SMILES code of Phellochin?
COC(C)(C)C(O)C(O)CC(C)C3CCC4(C)C2=CCC1C(C)(C)C(=O)CCC1(C)C2CCC34C
What’s the InChI string of Phellochin?
InChI=1S/C31H52O4/c1-19(18-23(32)26(34)28(4,5)35-9)20-12-16-31(8)22-10-11-24-27(2,3)25(33)14-15-29(24,6)21(22)13-17-30(20,31)7/h10,19-21,23-24,26,32,34H,11-18H2,1-9H3/t19-,20+,21-,23+,24?,26-,29+,30-,31+/m0/s1
What’s the InChIKey code of Phellochin?
OCURJKDUYAFAQG-RLXWAGRASA-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).