3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol

C48H69N5O10 — CID 10124917

About 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol

3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol (PubChem CID 10124917) has the molecular formula C48H69N5O10 and a molecular weight of 876.10 g/mol. Its IUPAC name is 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol
• PubChem CID: 10124917
• Molecular Formula: C48H69N5O10
• Molecular Weight: 876.10 g/mol
• Exact Mass: 875.50
• IUPAC Name: 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol
• SMILES: CCC1=C(CC)/C2=C/c3[nH]c(c(C)c3CCCO)C/N=c3\cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c\c3=N/C=c3[nH]/c(c(CCCO)c3C)=C\C1=N2
• InChI: InChI=1S/C48H69N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-31,52-55H,7-26,32H2,1-6H3/b40-28-,41-27-,45-31?,49-43+,50-44+
• InChIKey: HUUJSXLMGVHIOF-UXCCXTIPSA-N
• XLogP: 3.51
• TPSA: 182.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.10
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
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-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol?

The IUPAC name of 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol (CID 10124917) is 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol.

What is the SMILES notation for 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol?

The canonical SMILES for 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol is CCC1=C(CC)/C2=C/c3[nH]c(c(C)c3CCCO)C/N=c3\cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c\c3=N/C=c3[nH]/c(c(CCCO)c3C)=C\C1=N2.

What is the InChIKey of 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol?

The InChIKey is HUUJSXLMGVHIOF-UXCCXTIPSA-N. The full InChI is InChI=1S/C48H69N5O10/c1-7-35-36(8-2)40-28-42-38(12-10-14-55)34(4)46(53-42)32-50-44-30-48(63-26-24-61-22-20-59-18-16-57-6)47(62-25-23-60-21-19-58-17-15-56-5)29-43(44)49-31-45-33(3)37(11-9-13-54)41(52-45)27-39(35)51-40/h27-31,52-55H,7-26,32H2,1-6H3/b40-28-,41-27-,45-31?,49-43+,50-44+.

What are the key properties of 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol?

3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol has a molecular weight of 876.10 g/mol, XLogP of 3.51, 28 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1Z,6Z)-4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,13,15,17,19,21,23-dodecaen-9-yl]propan-1-ol is sourced from PubChem (CID 10124917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).