(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione

C24H34O5 — CID 90657140

IUPAC(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/C=C\C[C@H](O)C/C=C/C=C/C=C/C(=O)O1
InChIInChI=1S/C24H34O5/c1-3-21-15-12-17-23(27)19(2)22(26)16-10-7-9-14-20(25)13-8-5-4-6-11-18-24(28)29-21/h4-11,16,18-21,23,25,27H,3,12-15,17H2,1-2H3/b6-4+,8-5+,9-7-,16-10+,18-11+/t19-,20+,21-,23-/m0/s1
InChIKeyJEKALMRMHDPSQK-UFLMJPHWSA-N
MW402.53 g/mol
LogP3.98
Rot. Bonds1

About (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione

(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione (PubChem CID 90657140) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione.

Molecular Properties

Compound Name(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione
PubChem CID90657140
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione
SMILESCC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/C=C\C[C@H](O)C/C=C/C=C/C=C/C(=O)O1
InChIInChI=1S/C24H34O5/c1-3-21-15-12-17-23(27)19(2)22(26)16-10-7-9-14-20(25)13-8-5-4-6-11-18-24(28)29-21/h4-11,16,18-21,23,25,27H,3,12-15,17H2,1-2H3/b6-4+,8-5+,9-7-,16-10+,18-11+/t19-,20+,21-,23-/m0/s1
InChIKeyJEKALMRMHDPSQK-UFLMJPHWSA-N
XLogP3.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione?
The IUPAC name of (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione (CID 90657140) is (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione.
What is the SMILES notation for (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione?
The canonical SMILES for (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione is CC[C@H]1CCC[C@H](O)[C@@H](C)C(=O)/C=C/C=C\C[C@H](O)C/C=C/C=C/C=C/C(=O)O1.
What is the InChIKey of (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione?
The InChIKey is JEKALMRMHDPSQK-UFLMJPHWSA-N. The full InChI is InChI=1S/C24H34O5/c1-3-21-15-12-17-23(27)19(2)22(26)16-10-7-9-14-20(25)13-8-5-4-6-11-18-24(28)29-21/h4-11,16,18-21,23,25,27H,3,12-15,17H2,1-2H3/b6-4+,8-5+,9-7-,16-10+,18-11+/t19-,20+,21-,23-/m0/s1.
What are the key properties of (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione?
(3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione has a molecular weight of 402.53 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,10R,12Z,14E,17R,18S,22S)-22-ethyl-10,18-dihydroxy-17-methyl-1-oxacyclodocosa-3,5,7,12,14-pentaene-2,16-dione is sourced from PubChem (CID 90657140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).