tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate

C29H39N3O7 — CID 89166990

About tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate

tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate (PubChem CID 89166990) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate
• PubChem CID: 89166990
• Molecular Formula: C29H39N3O7
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.28
• IUPAC Name: tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate
• SMILES: Cc1cc(O)cc2c1C(=O)OCC/C=C/CC/C=C/C(=N\OCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C2
• InChI: InChI=1S/C29H39N3O7/c1-21-17-24(33)19-22-18-23(11-9-7-5-6-8-10-16-37-27(35)26(21)22)30-38-20-25(34)31-12-14-32(15-13-31)28(36)39-29(2,3)4/h6,8-9,11,17,19,33H,5,7,10,12-16,18,20H2,1-4H3/b8-6+,11-9+,30-23+
• InChIKey: JRMVEOGNEOMVCK-KMGOIXJNSA-N
• XLogP: 4.15
• TPSA: 117.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
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 tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate (CID 89166990) is tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate is Cc1cc(O)cc2c1C(=O)OCC/C=C/CC/C=C/C(=N\OCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C2.

What is the InChIKey of tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate?

The InChIKey is JRMVEOGNEOMVCK-KMGOIXJNSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-21-17-24(33)19-22-18-23(11-9-7-5-6-8-10-16-37-27(35)26(21)22)30-38-20-25(34)31-12-14-32(15-13-31)28(36)39-29(2,3)4/h6,8-9,11,17,19,33H,5,7,10,12-16,18,20H2,1-4H3/b8-6+,11-9+,30-23+.

What are the key properties of tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[(Z)-[(6E,10E)-16-hydroxy-18-methyl-2-oxo-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaen-12-ylidene]amino]oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 89166990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).