1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate

C34H46N3O5P — CID 170320138

About 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate

1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate (PubChem CID 170320138) has the molecular formula C34H46N3O5P and a molecular weight of 607.73 g/mol. Its IUPAC name is 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate.

Molecular Properties

• Compound Name: 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
• PubChem CID: 170320138
• Molecular Formula: C34H46N3O5P
• Molecular Weight: 607.73 g/mol
• Exact Mass: 607.32
• IUPAC Name: 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate
• SMILES: CCCCCCCC(=O)OC(C)OC(=O)N1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(P)cc3)CC[C@@H]12
• InChI: InChI=1S/C34H46N3O5P/c1-3-4-5-6-7-13-32(39)41-24(2)42-34(40)37-22-21-36-29-18-20-35(23-28(29)27-10-8-11-30(37)33(27)36)19-9-12-31(38)25-14-16-26(43)17-15-25/h8,10-11,14-17,24,28-29H,3-7,9,12-13,18-23,43H2,1-2H3/t24?,28-,29-/m0/s1
• InChIKey: AEFDFPNFZSRGRI-UTARDKEYSA-N
• XLogP: 6.03
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.73
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The IUPAC name of 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate (CID 170320138) is 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate.

What is the SMILES notation for 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The canonical SMILES for 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate is CCCCCCCC(=O)OC(C)OC(=O)N1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(P)cc3)CC[C@@H]12.

What is the InChIKey of 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

The InChIKey is AEFDFPNFZSRGRI-UTARDKEYSA-N. The full InChI is InChI=1S/C34H46N3O5P/c1-3-4-5-6-7-13-32(39)41-24(2)42-34(40)37-22-21-36-29-18-20-35(23-28(29)27-10-8-11-30(37)33(27)36)19-9-12-31(38)25-14-16-26(43)17-15-25/h8,10-11,14-17,24,28-29H,3-7,9,12-13,18-23,43H2,1-2H3/t24?,28-,29-/m0/s1.

What are the key properties of 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate?

1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate has a molecular weight of 607.73 g/mol, XLogP of 6.03, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-octanoyloxyethyl (10R,15S)-12-[4-oxo-4-(4-phosphanylphenyl)butyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene-4-carboxylate is sourced from PubChem (CID 170320138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).