(4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate

C22H31O5- — CID 91819941

IUPAC(4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate
SMILESCC/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)/p-1/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20+,21-/m1/s1
InChIKeyQBTJOLCUKWLTIC-AXRBAIMGSA-M
MW375.49 g/mol
LogP2.13
Rot. Bonds14

About (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate

(4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate (PubChem CID 91819941) has the molecular formula C22H31O5- and a molecular weight of 375.49 g/mol. Its IUPAC name is (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate.

Molecular Properties

Compound Name(4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate
PubChem CID91819941
Molecular FormulaC22H31O5-
Molecular Weight375.49 g/mol
Exact Mass375.22
IUPAC Name(4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate
SMILESCC/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)/p-1/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20+,21-/m1/s1
InChIKeyQBTJOLCUKWLTIC-AXRBAIMGSA-M
XLogP2.13
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate?
The IUPAC name of (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate (CID 91819941) is (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate.
What is the SMILES notation for (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate?
The canonical SMILES for (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate is CC/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,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate?
The InChIKey is QBTJOLCUKWLTIC-AXRBAIMGSA-M. 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)/p-1/b5-4+,7-3-,11-6-,13-8+,14-10+,16-9-/t19-,20+,21-/m1/s1.
What are the key properties of (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate?
(4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate has a molecular weight of 375.49 g/mol, XLogP of 2.13, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5Z,7E,9E,11R,13Z,15E,17R,19Z)-4,11,17-trihydroxydocosa-5,7,9,13,15,19-hexaenoate is sourced from PubChem (CID 91819941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).