ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate

C29H46N2O7 — CID 59571125

About ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate

ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate (PubChem CID 59571125) has the molecular formula C29H46N2O7 and a molecular weight of 534.69 g/mol. Its IUPAC name is ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate
• PubChem CID: 59571125
• Molecular Formula: C29H46N2O7
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.33
• IUPAC Name: ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate
• SMILES: C=CCCCOC(=O)C[C@H]1CCCCCCCC[C@H]2C[C@@]2(C(=O)OCC)NC(=O)[C@@H]2C[C@@H](OC)CN2C1=O
• InChI: InChI=1S/C29H46N2O7/c1-4-6-13-16-38-25(32)17-21-14-11-9-7-8-10-12-15-22-19-29(22,28(35)37-5-2)30-26(33)24-18-23(36-3)20-31(24)27(21)34/h4,21-24H,1,5-20H2,2-3H3,(H,30,33)/t21-,22+,23-,24+,29-/m1/s1
• InChIKey: HBJKNRYZZJTHBO-IPMVRARQSA-N
• XLogP: 3.69
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate?

The IUPAC name of ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate (CID 59571125) is ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate.

What is the SMILES notation for ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate?

The canonical SMILES for ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate is C=CCCCOC(=O)C[C@H]1CCCCCCCC[C@H]2C[C@@]2(C(=O)OCC)NC(=O)[C@@H]2C[C@@H](OC)CN2C1=O.

What is the InChIKey of ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate?

The InChIKey is HBJKNRYZZJTHBO-IPMVRARQSA-N. The full InChI is InChI=1S/C29H46N2O7/c1-4-6-13-16-38-25(32)17-21-14-11-9-7-8-10-12-15-22-19-29(22,28(35)37-5-2)30-26(33)24-18-23(36-3)20-31(24)27(21)34/h4,21-24H,1,5-20H2,2-3H3,(H,30,33)/t21-,22+,23-,24+,29-/m1/s1.

What are the key properties of ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate?

ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate has a molecular weight of 534.69 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,4R,6S,15R,19R)-19-methoxy-2,16-dioxo-15-(2-oxo-2-pent-4-enoxyethyl)-3,17-diazatricyclo[15.3.0.04,6]icosane-4-carboxylate is sourced from PubChem (CID 59571125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).