(19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

C52H74N8O10 — CID 118372619

About (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (PubChem CID 118372619) has the molecular formula C52H74N8O10 and a molecular weight of 971.21 g/mol. Its IUPAC name is (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
• PubChem CID: 118372619
• Molecular Formula: C52H74N8O10
• Molecular Weight: 971.21 g/mol
• Exact Mass: 970.55
• IUPAC Name: (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
• SMILES: CCC(COCCc1cn(CCOCCOC)nn1)(COCC(CC)(COCCc1cn(CO[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)nn1)CC(C)C)COC(C)C
• InChI: InChI=1S/C52H74N8O10/c1-9-50(26-37(4)5,32-67-34-51(10-2,35-69-38(6)7)33-66-20-16-41-28-58(56-54-41)18-21-64-23-22-63-8)31-65-19-17-42-29-59(57-55-42)36-70-52(11-3)44-25-46-47-40(24-39-14-12-13-15-45(39)53-47)27-60(46)48(61)43(44)30-68-49(52)62/h12-15,24-25,28-29,37-38H,9-11,16-23,26-27,30-36H2,1-8H3/t50?,51?,52-/m0/s1
• InChIKey: UDIUYXBRYYELFR-DILADQALSA-N
• XLogP: 6.71
• TPSA: 187.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.21
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The IUPAC name of (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione (CID 118372619) is (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is CCC(COCCc1cn(CCOCCOC)nn1)(COCC(CC)(COCCc1cn(CO[C@]2(CC)C(=O)OCc3c2cc2n(c3=O)Cc3cc4ccccc4nc3-2)nn1)CC(C)C)COC(C)C.

What is the InChIKey of (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

The InChIKey is UDIUYXBRYYELFR-DILADQALSA-N. The full InChI is InChI=1S/C52H74N8O10/c1-9-50(26-37(4)5,32-67-34-51(10-2,35-69-38(6)7)33-66-20-16-41-28-58(56-54-41)18-21-64-23-22-63-8)31-65-19-17-42-29-59(57-55-42)36-70-52(11-3)44-25-46-47-40(24-39-14-12-13-15-45(39)53-47)27-60(46)48(61)43(44)30-68-49(52)62/h12-15,24-25,28-29,37-38H,9-11,16-23,26-27,30-36H2,1-8H3/t50?,51?,52-/m0/s1.

What are the key properties of (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione?

(19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione has a molecular weight of 971.21 g/mol, XLogP of 6.71, 31 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-19-ethyl-19-[[4-[2-[2-ethyl-2-[[2-[2-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]ethoxymethyl]-2-(propan-2-yloxymethyl)butoxy]methyl]-4-methylpentoxy]ethyl]triazol-1-yl]methoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 118372619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).