2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide

C27H38N2O4 — CID 121367046

About 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide

2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide (PubChem CID 121367046) has the molecular formula C27H38N2O4 and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide
• PubChem CID: 121367046
• Molecular Formula: C27H38N2O4
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.28
• IUPAC Name: 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide
• SMILES: C=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N(C(C)C)C(C)C)Cc2cc(O)cc(C)c21
• InChI: InChI=1S/C27H38N2O4/c1-19(2)29(20(3)4)26(31)18-33-28-24-13-11-9-7-8-10-12-14-32-22(6)27-21(5)15-25(30)17-23(27)16-24/h8,10-11,13,15,17,19-20,30H,6-7,9,12,14,16,18H2,1-5H3/b10-8+,13-11+,28-24-
• InChIKey: FTNFYZQMGMBSNO-NGPZFAOVSA-N
• XLogP: 5.54
• TPSA: 71.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide?

The IUPAC name of 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide (CID 121367046) is 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide.

What is the SMILES notation for 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide?

The canonical SMILES for 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide is C=C1OCC/C=C/CC/C=C/C(=N/OCC(=O)N(C(C)C)C(C)C)Cc2cc(O)cc(C)c21.

What is the InChIKey of 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide?

The InChIKey is FTNFYZQMGMBSNO-NGPZFAOVSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-19(2)29(20(3)4)26(31)18-33-28-24-13-11-9-7-8-10-12-14-32-22(6)27-21(5)15-25(30)17-23(27)16-24/h8,10-11,13,15,17,19-20,30H,6-7,9,12,14,16,18H2,1-5H3/b10-8+,13-11+,28-24-.

What are the key properties of 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide?

2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide has a molecular weight of 454.61 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-[(6E,10E)-16-hydroxy-18-methyl-2-methylidene-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxy-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 121367046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).