2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone

C26H34N2O5 — CID 121367059

About 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone

2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone (PubChem CID 121367059) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone
• PubChem CID: 121367059
• Molecular Formula: C26H34N2O5
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.25
• IUPAC Name: 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone
• SMILES: C=C1OCC/C=C/C(O)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(C)c21
• InChI: InChI=1S/C26H34N2O5/c1-19-15-24(30)17-21-16-22(27-33-18-25(31)28-12-5-3-6-13-28)9-8-11-23(29)10-4-7-14-32-20(2)26(19)21/h4,8-10,15,17,23,29-30H,2-3,5-7,11-14,16,18H2,1H3/b9-8+,10-4+,27-22+
• InChIKey: AVDJALGELSDBDZ-SZKLRKEUSA-N
• XLogP: 3.88
• TPSA: 91.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The IUPAC name of 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone (CID 121367059) is 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone.

What is the SMILES notation for 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The canonical SMILES for 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone is C=C1OCC/C=C/C(O)C/C=C/C(=N\OCC(=O)N2CCCCC2)Cc2cc(O)cc(C)c21.

What is the InChIKey of 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone?

The InChIKey is AVDJALGELSDBDZ-SZKLRKEUSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-19-15-24(30)17-21-16-22(27-33-18-25(31)28-12-5-3-6-13-28)9-8-11-23(29)10-4-7-14-32-20(2)26(19)21/h4,8-10,15,17,23,29-30H,2-3,5-7,11-14,16,18H2,1H3/b9-8+,10-4+,27-22+.

What are the key properties of 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone?

2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone has a molecular weight of 454.57 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(6E,10E)-8,16-dihydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-1-piperidin-1-ylethanone is sourced from PubChem (CID 121367059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).