(3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

C28H40O4 — CID 163186325

About (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one

(3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (PubChem CID 163186325) has the molecular formula C28H40O4 and a molecular weight of 440.62 g/mol. Its IUPAC name is (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one.

Molecular Properties

• Compound Name: (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
• PubChem CID: 163186325
• Molecular Formula: C28H40O4
• Molecular Weight: 440.62 g/mol
• Exact Mass: 440.29
• IUPAC Name: (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
• SMILES: CC/C=C/[C@H]1C/C=C/C=C[C@H](O)C[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1
• InChI: InChI=1S/C28H40O4/c1-5-6-17-26-18-9-7-8-16-25(29)21-27(30)24(4)15-11-14-22(2)12-10-13-23(3)19-20-28(31)32-26/h6-13,15-17,19-20,22,24-27,29-30H,5,14,18,21H2,1-4H3/b9-7+,12-10+,15-11+,16-8?,17-6+,20-19+,23-13+/t22-,24-,25-,26-,27+/m0/s1
• InChIKey: DDLYOXCLOXCDSG-NLFCXHKGSA-N
• XLogP: 5.77
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.62
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?

The IUPAC name of (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one (CID 163186325) is (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one.

What is the SMILES notation for (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?

The canonical SMILES for (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is CC/C=C/[C@H]1C/C=C/C=C[C@H](O)C[C@@H](O)[C@@H](C)/C=C/C[C@@H](C)/C=C/C=C(C)/C=C/C(=O)O1.

What is the InChIKey of (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?

The InChIKey is DDLYOXCLOXCDSG-NLFCXHKGSA-N. The full InChI is InChI=1S/C28H40O4/c1-5-6-17-26-18-9-7-8-16-25(29)21-27(30)24(4)15-11-14-22(2)12-10-13-23(3)19-20-28(31)32-26/h6-13,15-17,19-20,22,24-27,29-30H,5,14,18,21H2,1-4H3/b9-7+,12-10+,15-11+,16-8?,17-6+,20-19+,23-13+/t22-,24-,25-,26-,27+/m0/s1.

What are the key properties of (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one?

(3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one has a molecular weight of 440.62 g/mol, XLogP of 5.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,7E,9R,11E,13S,14R,16R,19E,22R)-22-[(E)-but-1-enyl]-14,16-dihydroxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one is sourced from PubChem (CID 163186325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).