(5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C43H59N3O6 — CID 23782887

About (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782887) has the molecular formula C43H59N3O6 and a molecular weight of 713.96 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782887
• Molecular Formula: C43H59N3O6
• Molecular Weight: 713.96 g/mol
• Exact Mass: 713.44
• IUPAC Name: (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@@]1(CC)O3)c1ccc(OCC)cc1
• InChI: InChI=1S/C43H59N3O6/c1-10-25-44(31-19-21-33(22-20-31)51-13-4)37(48)34-35-38(49)46(32(28-47)27-30-17-15-14-16-18-30)36(43(35)24-23-42(34,12-3)52-43)39(50)45(26-11-2)41(8,9)29-40(5,6)7/h10-11,14-22,32,34-36,47H,1-2,12-13,23-29H2,3-9H3/t32-,34+,35+,36?,42-,43?/m1/s1
• InChIKey: IEHDHUJCGMIUEO-GVHSWZRBSA-N
• XLogP: 6.59
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.96
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782887) is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC[C@@]1(CC)O3)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is IEHDHUJCGMIUEO-GVHSWZRBSA-N. The full InChI is InChI=1S/C43H59N3O6/c1-10-25-44(31-19-21-33(22-20-31)51-13-4)37(48)34-35-38(49)46(32(28-47)27-30-17-15-14-16-18-30)36(43(35)24-23-42(34,12-3)52-43)39(50)45(26-11-2)41(8,9)29-40(5,6)7/h10-11,14-22,32,34-36,47H,1-2,12-13,23-29H2,3-9H3/t32-,34+,35+,36?,42-,43?/m1/s1.

What are the key properties of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 713.96 g/mol, XLogP of 6.59, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).