3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol

C48H67N5O9 — CID 58972251

About 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol

3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol (PubChem CID 58972251) has the molecular formula C48H67N5O9 and a molecular weight of 858.09 g/mol. Its IUPAC name is 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
• PubChem CID: 58972251
• Molecular Formula: C48H67N5O9
• Molecular Weight: 858.09 g/mol
• Exact Mass: 857.49
• IUPAC Name: 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
• SMILES: CCCOCCOCCOc1cc2ncc3[nH]c(cc4nc(cc5nc(cnc2cc1OCCOCCOCCOC)C(C)=C5CCCO)C(CC)=C4CC)c(CCCO)c3C
• InChI: InChI=1S/C48H67N5O9/c1-7-16-57-19-20-59-23-25-61-47-29-43-44(30-48(47)62-26-24-60-22-21-58-18-17-56-6)50-32-46-34(5)38(13-11-15-55)42(53-46)28-40-36(9-3)35(8-2)39(51-40)27-41-37(12-10-14-54)33(4)45(52-41)31-49-43/h27-32,52,54-55H,7-26H2,1-6H3/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+
• InChIKey: CTVYYKSDXZFKRX-CNEPGKQSSA-N
• XLogP: 7.89
• TPSA: 172.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.09
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol?

The IUPAC name of 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol (CID 58972251) is 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol.

What is the SMILES notation for 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol?

The canonical SMILES for 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol is CCCOCCOCCOc1cc2ncc3[nH]c(cc4nc(cc5nc(cnc2cc1OCCOCCOCCOC)C(C)=C5CCCO)C(CC)=C4CC)c(CCCO)c3C.

What is the InChIKey of 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol?

The InChIKey is CTVYYKSDXZFKRX-CNEPGKQSSA-N. The full InChI is InChI=1S/C48H67N5O9/c1-7-16-57-19-20-59-23-25-61-47-29-43-44(30-48(47)62-26-24-60-22-21-58-18-17-56-6)50-32-46-34(5)38(13-11-15-55)42(53-46)28-40-36(9-3)35(8-2)39(51-40)27-41-37(12-10-14-54)33(4)45(52-41)31-49-43/h27-32,52,54-55H,7-26H2,1-6H3/b39-27-,40-28-,41-27-,42-28-,45-31-,46-32-,49-31+,49-43+,50-32+,50-44+.

What are the key properties of 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol?

3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol has a molecular weight of 858.09 g/mol, XLogP of 7.89, 27 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol is sourced from PubChem (CID 58972251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).