(6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

C23H29N3O6 — CID 58421871

About (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one

(6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (PubChem CID 58421871) has the molecular formula C23H29N3O6 and a molecular weight of 443.50 g/mol. Its IUPAC name is (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

Molecular Properties

• Compound Name: (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• PubChem CID: 58421871
• Molecular Formula: C23H29N3O6
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.21
• IUPAC Name: (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one
• SMILES: O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCNCC2)Cc2cc(O)cc(O)c21
• InChI: InChI=1S/C23H29N3O6/c27-19-14-17-13-18(25-32-16-21(29)26-10-8-24-9-11-26)7-5-3-1-2-4-6-12-31-23(30)22(17)20(28)15-19/h2,4-5,7,14-15,24,27-28H,1,3,6,8-13,16H2/b4-2+,7-5+,25-18-
• InChIKey: IMZPCODCZRSNLC-CDOLTYDESA-N
• XLogP: 1.90
• TPSA: 120.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The IUPAC name of (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one (CID 58421871) is (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one.

What is the SMILES notation for (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The canonical SMILES for (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is O=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N2CCNCC2)Cc2cc(O)cc(O)c21.

What is the InChIKey of (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

The InChIKey is IMZPCODCZRSNLC-CDOLTYDESA-N. The full InChI is InChI=1S/C23H29N3O6/c27-19-14-17-13-18(25-32-16-21(29)26-10-8-24-9-11-26)7-5-3-1-2-4-6-12-31-23(30)22(17)20(28)15-19/h2,4-5,7,14-15,24,27-28H,1,3,6,8-13,16H2/b4-2+,7-5+,25-18-.

What are the key properties of (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one?

(6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one has a molecular weight of 443.50 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E,10E,12E)-16,18-dihydroxy-12-(2-oxo-2-piperazin-1-ylethoxy)imino-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-2-one is sourced from PubChem (CID 58421871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).