SDF/Mol File of 8''-Hydroxypactamycin (C28H38N4O9)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 8''-Hydroxypactamycin Molecule

• Chemical structure of 8''-Hydroxypactamycin

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 8''-Hydroxypactamycin is available in chemical structure page of 8''-Hydroxypactamycin, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of 8''-Hydroxypactamycin

  The molecular weight of 8''-Hydroxypactamycin is available in molecular weight page of 8''-Hydroxypactamycin, 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 8''-Hydroxypactamycin

  The chemical formula of 8''-Hydroxypactamycin is given in chemical formula page of 8''-Hydroxypactamycin, 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 8''-Hydroxypactamycin

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 8''-Hydroxypactamycin is:

  InChI=1S/C28H38N4O9/c1-15-8-6-11-19(35)21(15)24(37)41-14-27(40)23(30-18-10-7-9-17(12-18)20(36)13-33)22(29)28(16(2)34,26(27,3)39)31-25(38)32(4)5/h6-12,16,22-23,30,33-35,39-40H,13-14,29H2,1-5H3,(H,31,38)/t16?,22-,23-,26-,27+,28-/m0/s1

  It can provide a standard way to encode the molecular information of 8''-Hydroxypactamycin 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 8''-Hydroxypactamycin is:

  InChIKey=REZOEBXINKYJRQ-HTTUFWJVSA-N

  The InChIKey may allow easier web searches for 8''-Hydroxypactamycin, but it needs to be linked to the full InChI to get back to the original structure of the 8''-Hydroxypactamycin since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 8''-Hydroxypactamycin

  The 8''-Hydroxypactamycin compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 8''-Hydroxypactamycin including the registry numbers are listed below, if available:

  • [(1S,2R,3R,4S,5S)-4-amino-3-(dimethylcarbamoylamino)-1,2-dihydroxy-5-[3-(2-hydroxyacetyl)anilino]-3-(1-hydroxyethyl)-2-methylcyclopentyl]methyl 2-hydroxy-6-methylbenzoate
  • 104820-97-5
  • Benzoic acid, 2-hydroxy-6-methyl-, (5-((3-(hydroxyacetyl)phenyl)amino)-4-amino-3-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-3-(1-hydroxyethyl)-2-methylcyclopentyl)methyl ester, (1S-(1-alpha,2-beta,3-alpha,3(R*),4-alpha,5-beta))-
  • Benzoic acid, 2-hydroxy-6-methyl-, (4-amino-3-(((dimethylamino)carbonyl)amino)-1,2-dihydroxy-5-((3-(hydroxyacetyl)phenyl)amino)-3-(1-hydroxyethyl)-2-methylcyclopentyl)methyl ester, (1S-(1alpha,2beta,3alpha,3(R*),4alpha,5beta))-
  • PD 118309
  • 8''-Hydroxypactamycin

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8''-Hydroxypactamycin Identification Summary Frequently Asked Questions (FAQs)

What’s the 8''-Hydroxypactamycin formula?
C28H38N4O9
How many atoms and what elements are included in the 8''-Hydroxypactamycin molecule?
79 atom(s) - 38 Hydrogen atom(s), 28 Carbon atom(s), 4 Nitrogen atom(s), and 9 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the 8''-Hydroxypactamycin structure?
81 bond(s) - 43 non-H bond(s), 15 multiple bond(s), 10 rotatable bond(s), 3 double bond(s), 12 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 ester(s) (aromatic), 1 ketone(s) (aromatic), 1 urea (-thio) derivative(s), 1 primary amine(s) (aliphatic), 1 secondary amine(s) (aromatic), 4 hydroxyl group(s), 1 aromatic hydroxyl(s), 1 primary alcohol(s), 1 secondary alcohol(s), and 2 tertiary alcohol(s)
What’s the 8''-Hydroxypactamycin’s molar mass?
574.62272 g/mol
What’s the SMILES structure of 8''-Hydroxypactamycin?
CC(O)C3(NC(=O)N(C)C)C(N)C(Nc1cccc(c1)C(=O)CO)C(O)(COC(=O)c2c(C)cccc2O)C3(C)O
What’s the InChI code of 8''-Hydroxypactamycin?
InChI=1S/C28H38N4O9/c1-15-8-6-11-19(35)21(15)24(37)41-14-27(40)23(30-18-10-7-9-17(12-18)20(36)13-33)22(29)28(16(2)34,26(27,3)39)31-25(38)32(4)5/h6-12,16,22-23,30,33-35,39-40H,13-14,29H2,1-5H3,(H,31,38)/t16?,22-,23-,26-,27+,28-/m0/s1
What’s the InChIKey format of 8''-Hydroxypactamycin?
REZOEBXINKYJRQ-HTTUFWJVSA-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).