(10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

C30H34N2O6 — CID 123191354

About (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one

(10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (PubChem CID 123191354) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

Molecular Properties

• Compound Name: (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
• PubChem CID: 123191354
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one
• SMILES: O=C1OCCC=CCC/C=C/C(NOCC(=O)N2CCC(c3ccccc3)CC2)=C/c2cc(O)cc(O)c21
• InChI: InChI=1S/C30H34N2O6/c33-26-19-24-18-25(12-8-3-1-2-4-9-17-37-30(36)29(24)27(34)20-26)31-38-21-28(35)32-15-13-23(14-16-32)22-10-6-5-7-11-22/h2,4-8,10-12,18-20,23,31,33-34H,1,3,9,13-17,21H2/b4-2?,12-8+,25-18-
• InChIKey: LZKYDQUHTUGMOQ-BSQNMGSSSA-N
• XLogP: 4.82
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The IUPAC name of (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one (CID 123191354) is (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one.

What is the SMILES notation for (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The canonical SMILES for (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is O=C1OCCC=CCC/C=C/C(NOCC(=O)N2CCC(c3ccccc3)CC2)=C/c2cc(O)cc(O)c21.

What is the InChIKey of (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

The InChIKey is LZKYDQUHTUGMOQ-BSQNMGSSSA-N. The full InChI is InChI=1S/C30H34N2O6/c33-26-19-24-18-25(12-8-3-1-2-4-9-17-37-30(36)29(24)27(34)20-26)31-38-21-28(35)32-15-13-23(14-16-32)22-10-6-5-7-11-22/h2,4-8,10-12,18-20,23,31,33-34H,1,3,9,13-17,21H2/b4-2?,12-8+,25-18-.

What are the key properties of (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one?

(10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one has a molecular weight of 518.61 g/mol, XLogP of 4.82, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10E,12Z)-16,18-dihydroxy-12-[[2-oxo-2-(4-phenylpiperidin-1-yl)ethoxy]amino]-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,12,15,17-hexaen-2-one is sourced from PubChem (CID 123191354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).