N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide

C38H54N2O6 — CID 176806780

About N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide

N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide (PubChem CID 176806780) has the molecular formula C38H54N2O6 and a molecular weight of 634.86 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide.

Molecular Properties

• Compound Name: N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
• PubChem CID: 176806780
• Molecular Formula: C38H54N2O6
• Molecular Weight: 634.86 g/mol
• Exact Mass: 634.40
• IUPAC Name: N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
• SMILES: C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](NC(=O)CC(=O)NCCc6ccc(O)cc6)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C
• InChI: InChI=1S/C38H54N2O6/c1-22-11-15-38(45-21-22)23(2)35-31(46-38)18-30-28-10-7-25-17-26(12-14-36(25,3)29(28)19-32(42)37(30,35)4)40-34(44)20-33(43)39-16-13-24-5-8-27(41)9-6-24/h5-6,8-9,22-23,25-26,28-31,35,41H,7,10-21H2,1-4H3,(H,39,43)(H,40,44)/t22-,23+,25+,26-,28-,29+,30+,31+,35+,36+,37-,38-/m1/s1
• InChIKey: JYCPFOOBRMMQQR-KWHWABNGSA-N
• XLogP: 5.55
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.86
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide?

The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide (CID 176806780) is N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide.

What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide?

The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide is C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@H](NC(=O)CC(=O)NCCc6ccc(O)cc6)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C.

What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide?

The InChIKey is JYCPFOOBRMMQQR-KWHWABNGSA-N. The full InChI is InChI=1S/C38H54N2O6/c1-22-11-15-38(45-21-22)23(2)35-31(46-38)18-30-28-10-7-25-17-26(12-14-36(25,3)29(28)19-32(42)37(30,35)4)40-34(44)20-33(43)39-16-13-24-5-8-27(41)9-6-24/h5-6,8-9,22-23,25-26,28-31,35,41H,7,10-21H2,1-4H3,(H,39,43)(H,40,44)/t22-,23+,25+,26-,28-,29+,30+,31+,35+,36+,37-,38-/m1/s1.

What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide?

N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide has a molecular weight of 634.86 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-hydroxyphenyl)ethyl]-N'-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide is sourced from PubChem (CID 176806780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).