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

C29H45NO3 — CID 124746058

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

1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone (PubChem CID 124746058) has the molecular formula C29H45NO3 and a molecular weight of 455.68 g/mol. Its IUPAC name is 1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone
• PubChem CID: 124746058
• Molecular Formula: C29H45NO3
• Molecular Weight: 455.68 g/mol
• Exact Mass: 455.34
• IUPAC Name: 1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone
• SMILES: CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@H]2C
• InChI: InChI=1S/C29H45NO3/c1-17-8-13-29(30(16-17)19(3)31)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,32H,7-16H2,1-5H3/t17-,18-,21-,22+,23-,24-,25-,26+,27+,28+,29-/m1/s1
• InChIKey: JXAZKNVJWYDQJY-HREAUYJWSA-N
• XLogP: 5.55
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.68
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone (CID 124746058) is 1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone.

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

The canonical SMILES for 1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone is CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@H]2C.

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

The InChIKey is JXAZKNVJWYDQJY-HREAUYJWSA-N. The full InChI is InChI=1S/C29H45NO3/c1-17-8-13-29(30(16-17)19(3)31)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,32H,7-16H2,1-5H3/t17-,18-,21-,22+,23-,24-,25-,26+,27+,28+,29-/m1/s1.

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

1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone has a molecular weight of 455.68 g/mol, XLogP of 5.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,4R,5'R,6R,7R,8R,9S,12R,13R,16R)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-1'-yl]ethanone is sourced from PubChem (CID 124746058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).