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

C32H51N3O4 — CID 176806971

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

N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide (PubChem CID 176806971) has the molecular formula C32H51N3O4 and a molecular weight of 541.78 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide.

Molecular Properties

• Compound Name: N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
• PubChem CID: 176806971
• Molecular Formula: C32H51N3O4
• Molecular Weight: 541.78 g/mol
• Exact Mass: 541.39
• IUPAC Name: N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide
• SMILES: C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@H](NC(=O)CC(=O)NCCO)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C32H51N3O4/c1-19-7-12-32(34-18-19)20(2)29-26(39-32)16-25-23-6-5-21-15-22(35-28(38)17-27(37)33-13-14-36)8-10-30(21,3)24(23)9-11-31(25,29)4/h5,19-20,22-26,29,34,36H,6-18H2,1-4H3,(H,33,37)(H,35,38)/t19-,20+,22-,23-,24+,25+,26+,29+,30+,31+,32-/m1/s1
• InChIKey: UGSTZPVVSCBQOD-RZBCURSJSA-N
• XLogP: 3.91
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.78
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide (CID 176806971) is N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide.

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

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

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

The InChIKey is UGSTZPVVSCBQOD-RZBCURSJSA-N. The full InChI is InChI=1S/C32H51N3O4/c1-19-7-12-32(34-18-19)20(2)29-26(39-32)16-25-23-6-5-21-15-22(35-28(38)17-27(37)33-13-14-36)8-10-30(21,3)24(23)9-11-31(25,29)4/h5,19-20,22-26,29,34,36H,6-18H2,1-4H3,(H,33,37)(H,35,38)/t19-,20+,22-,23-,24+,25+,26+,29+,30+,31+,32-/m1/s1.

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

N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide has a molecular weight of 541.78 g/mol, XLogP of 3.91, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-hydroxyethyl)-N'-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]propanediamide is sourced from PubChem (CID 176806971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).