[(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate

C34H47NO3 — CID 99576078

About [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate

[(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate (PubChem CID 99576078) has the molecular formula C34H47NO3 and a molecular weight of 517.75 g/mol. Its IUPAC name is [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate
• PubChem CID: 99576078
• Molecular Formula: C34H47NO3
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.36
• IUPAC Name: [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate
• SMILES: C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C
• InChI: InChI=1S/C34H47NO3/c1-21-12-17-34(35-20-21)22(2)30-29(38-34)19-28-26-11-10-24-18-25(37-31(36)23-8-6-5-7-9-23)13-15-32(24,3)27(26)14-16-33(28,30)4/h5-10,21-22,25-30,35H,11-20H2,1-4H3/t21-,22+,25-,26+,27-,28-,29-,30-,32-,33-,34-/m0/s1
• InChIKey: KVEGADOINRXKBW-KANAYUSESA-N
• XLogP: 7.15
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
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 [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate?

The IUPAC name of [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate (CID 99576078) is [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate.

What is the SMILES notation for [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate?

The canonical SMILES for [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate is C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OC(=O)c6ccccc6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@H]2C.

What is the InChIKey of [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate?

The InChIKey is KVEGADOINRXKBW-KANAYUSESA-N. The full InChI is InChI=1S/C34H47NO3/c1-21-12-17-34(35-20-21)22(2)30-29(38-34)19-28-26-11-10-24-18-25(37-31(36)23-8-6-5-7-9-23)13-15-32(24,3)27(26)14-16-33(28,30)4/h5-10,21-22,25-30,35H,11-20H2,1-4H3/t21-,22+,25-,26+,27-,28-,29-,30-,32-,33-,34-/m0/s1.

What are the key properties of [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate?

[(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate has a molecular weight of 517.75 g/mol, XLogP of 7.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5'S,6S,7R,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl] benzoate is sourced from PubChem (CID 99576078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).