(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid

C22H32O5 — CID 162642699

IUPAC(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCC(=O)O
InChIInChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1/i1D3,2D2
InChIKeyQBTJOLCUKWLTIC-NGWGEVSUSA-N
MW381.52 g/mol
LogP3.46
Rot. Bonds15

About (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid

(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid (PubChem CID 162642699) has the molecular formula C22H32O5 and a molecular weight of 381.52 g/mol. Its IUPAC name is (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid.

Molecular Properties

Compound Name(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
PubChem CID162642699
Molecular FormulaC22H32O5
Molecular Weight381.52 g/mol
Exact Mass381.26
IUPAC Name(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid
SMILES[2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCC(=O)O
InChIInChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1/i1D3,2D2
InChIKeyQBTJOLCUKWLTIC-NGWGEVSUSA-N
XLogP3.46
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid?
The IUPAC name of (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid (CID 162642699) is (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid.
What is the SMILES notation for (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid?
The canonical SMILES for (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid is [2H]C([2H])([2H])C([2H])([2H])/C=C\C[C@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCC(=O)O.
What is the InChIKey of (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid?
The InChIKey is QBTJOLCUKWLTIC-NGWGEVSUSA-N. The full InChI is InChI=1S/C22H32O5/c1-2-3-7-12-19(23)14-10-6-11-15-20(24)13-8-4-5-9-16-21(25)17-18-22(26)27/h3-11,13-14,16,19-21,23-25H,2,12,15,17-18H2,1H3,(H,26,27)/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20-,21+/m0/s1/i1D3,2D2.
What are the key properties of (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid?
(4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid has a molecular weight of 381.52 g/mol, XLogP of 3.46, 15 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5Z,7E,9E,11R,13Z,15E,17S,19Z)-21,21,22,22,22-pentadeuterio-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoic acid is sourced from PubChem (CID 162642699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).