(1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane

C27H44NO11P — CID 100980533

About (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane

(1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane (PubChem CID 100980533) has the molecular formula C27H44NO11P and a molecular weight of 589.62 g/mol. Its IUPAC name is (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane.

Molecular Properties

• Compound Name: (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
• PubChem CID: 100980533
• Molecular Formula: C27H44NO11P
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.27
• IUPAC Name: (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
• SMILES: CCOP(=O)(CN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1COC(c3ccccc3)O[C@@H]21)OCC
• InChI: InChI=1S/C27H44NO11P/c1-4-36-40(29,37-5-2)20-28-11-13-31-15-17-33-24-23-22(19-35-26(39-23)21-9-7-6-8-10-21)38-27(30-3)25(24)34-18-16-32-14-12-28/h6-10,22-27H,4-5,11-20H2,1-3H3/t22-,23-,24+,25-,26?,27+/m1/s1
• InChIKey: ZQUSBVAYPHRGKP-FFKPJQCGSA-N
• XLogP: 2.81
• TPSA: 112.61 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?

The IUPAC name of (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane (CID 100980533) is (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane.

What is the SMILES notation for (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?

The canonical SMILES for (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane is CCOP(=O)(CN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1COC(c3ccccc3)O[C@@H]21)OCC.

What is the InChIKey of (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?

The InChIKey is ZQUSBVAYPHRGKP-FFKPJQCGSA-N. The full InChI is InChI=1S/C27H44NO11P/c1-4-36-40(29,37-5-2)20-28-11-13-31-15-17-33-24-23-22(19-35-26(39-23)21-9-7-6-8-10-21)38-27(30-3)25(24)34-18-16-32-14-12-28/h6-10,22-27H,4-5,11-20H2,1-3H3/t22-,23-,24+,25-,26?,27+/m1/s1.

What are the key properties of (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?

(1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane has a molecular weight of 589.62 g/mol, XLogP of 2.81, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane is sourced from PubChem (CID 100980533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).