diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate

C33H51NO5 — CID 134158549

About diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate

diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate (PubChem CID 134158549) has the molecular formula C33H51NO5 and a molecular weight of 541.77 g/mol. Its IUPAC name is diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
• PubChem CID: 134158549
• Molecular Formula: C33H51NO5
• Molecular Weight: 541.77 g/mol
• Exact Mass: 541.38
• IUPAC Name: diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate
• SMILES: CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)C23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)N2CCCCC2)[C@@H]1CC3
• InChI: InChI=1S/C33H51NO5/c1-7-38-28(35)26-22-19-25-31(5)14-12-15-32(6,30(37)34-17-10-9-11-18-34)24(31)13-16-33(25,20-23(22)21(3)4)27(26)29(36)39-8-2/h20-22,24-27H,7-19H2,1-6H3/t22-,24+,25+,26-,27-,31-,32+,33?/m0/s1
• InChIKey: UYUAPHMIQDPBTQ-VWLSTSGWSA-N
• XLogP: 6.18
• TPSA: 72.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.77
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate?

The IUPAC name of diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate (CID 134158549) is diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate.

What is the SMILES notation for diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate?

The canonical SMILES for diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OCC)C23C=C(C(C)C)[C@@H]1C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)N2CCCCC2)[C@@H]1CC3.

What is the InChIKey of diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate?

The InChIKey is UYUAPHMIQDPBTQ-VWLSTSGWSA-N. The full InChI is InChI=1S/C33H51NO5/c1-7-38-28(35)26-22-19-25-31(5)14-12-15-32(6,30(37)34-17-10-9-11-18-34)24(31)13-16-33(25,20-23(22)21(3)4)27(26)29(36)39-8-2/h20-22,24-27H,7-19H2,1-6H3/t22-,24+,25+,26-,27-,31-,32+,33?/m0/s1.

What are the key properties of diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate?

diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate has a molecular weight of 541.77 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (4R,5R,9R,10R,12R,13S,14R)-5,9-dimethyl-5-(piperidine-1-carbonyl)-16-propan-2-yltetracyclo[10.2.2.01,10.04,9]hexadec-15-ene-13,14-dicarboxylate is sourced from PubChem (CID 134158549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).