[(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate

C33H51NO4 — CID 11720632

About [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate

[(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate (PubChem CID 11720632) has the molecular formula C33H51NO4 and a molecular weight of 525.77 g/mol. Its IUPAC name is [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate.

Molecular Properties

• Compound Name: [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate
• PubChem CID: 11720632
• Molecular Formula: C33H51NO4
• Molecular Weight: 525.77 g/mol
• Exact Mass: 525.38
• IUPAC Name: [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate
• SMILES: CCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC5OC6(CCC(C)CN6C(C)=O)C(C)C5[C@@]4(C)CCC32)C1
• InChI: InChI=1S/C33H51NO4/c1-7-8-29(36)37-24-12-14-31(5)23(17-24)9-10-25-26(31)13-15-32(6)27(25)18-28-30(32)21(3)33(38-28)16-11-20(2)19-34(33)22(4)35/h9,20-21,24-28,30H,7-8,10-19H2,1-6H3/t20?,21?,24?,25?,26?,27?,28?,30?,31-,32-,33?/m0/s1
• InChIKey: FOOVWPMSNVZZHQ-FRJXBBCZSA-N
• XLogP: 6.90
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.77
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate?

The IUPAC name of [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate (CID 11720632) is [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate.

What is the SMILES notation for [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate?

The canonical SMILES for [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate is CCCC(=O)OC1CC[C@@]2(C)C(=CCC3C4CC5OC6(CCC(C)CN6C(C)=O)C(C)C5[C@@]4(C)CCC32)C1.

What is the InChIKey of [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate?

The InChIKey is FOOVWPMSNVZZHQ-FRJXBBCZSA-N. The full InChI is InChI=1S/C33H51NO4/c1-7-8-29(36)37-24-12-14-31(5)23(17-24)9-10-25-26(31)13-15-32(6)27(25)18-28-30(32)21(3)33(38-28)16-11-20(2)19-34(33)22(4)35/h9,20-21,24-28,30H,7-8,10-19H2,1-6H3/t20?,21?,24?,25?,26?,27?,28?,30?,31-,32-,33?/m0/s1.

What are the key properties of [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate?

[(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate has a molecular weight of 525.77 g/mol, XLogP of 6.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,13R)-1'-acetyl-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] butanoate is sourced from PubChem (CID 11720632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).