(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione

C24H36O6 — CID 90658349

IUPAC(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C/C=C/[C@H](O)C[C@H](O)C/C=C/C=C/C=C/C(=O)O1
InChIInChI=1S/C24H36O6/c1-3-21-13-10-15-23(28)18(2)22(27)14-9-12-20(26)17-19(25)11-7-5-4-6-8-16-24(29)30-21/h4-9,12,16,18-21,23,25-26,28H,3,10-11,13-15,17H2,1-2H3/b6-4+,7-5+,12-9+,16-8+/t18-,19+,20-,21-,23-/m0/s1
InChIKeyILKUAQQLYUILBR-OCDAIGKOSA-N
MW420.55 g/mol
LogP3.18
Rot. Bonds1

About (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione

(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione (PubChem CID 90658349) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione.

Molecular Properties

Compound Name(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione
PubChem CID90658349
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C/C=C/[C@H](O)C[C@H](O)C/C=C/C=C/C=C/C(=O)O1
InChIInChI=1S/C24H36O6/c1-3-21-13-10-15-23(28)18(2)22(27)14-9-12-20(26)17-19(25)11-7-5-4-6-8-16-24(29)30-21/h4-9,12,16,18-21,23,25-26,28H,3,10-11,13-15,17H2,1-2H3/b6-4+,7-5+,12-9+,16-8+/t18-,19+,20-,21-,23-/m0/s1
InChIKeyILKUAQQLYUILBR-OCDAIGKOSA-N
XLogP3.18
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione?
The IUPAC name of (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione (CID 90658349) is (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione.
What is the SMILES notation for (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione?
The canonical SMILES for (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione is CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)C/C=C/[C@H](O)C[C@H](O)C/C=C/C=C/C=C/C(=O)O1.
What is the InChIKey of (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione?
The InChIKey is ILKUAQQLYUILBR-OCDAIGKOSA-N. The full InChI is InChI=1S/C24H36O6/c1-3-21-13-10-15-23(28)18(2)22(27)14-9-12-20(26)17-19(25)11-7-5-4-6-8-16-24(29)30-21/h4-9,12,16,18-21,23,25-26,28H,3,10-11,13-15,17H2,1-2H3/b6-4+,7-5+,12-9+,16-8+/t18-,19+,20-,21-,23-/m0/s1.
What are the key properties of (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione?
(3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione has a molecular weight of 420.55 g/mol, XLogP of 3.18, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,10R,12R,13E,17R,18S,22S)-22-ethyl-10,12,18-trihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,13-tetraene-2,16-dione is sourced from PubChem (CID 90658349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).