N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide

C63H90N8O15 — CID 118372651

About N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide

N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide (PubChem CID 118372651) has the molecular formula C63H90N8O15 and a molecular weight of 1199.45 g/mol. Its IUPAC name is N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide
• PubChem CID: 118372651
• Molecular Formula: C63H90N8O15
• Molecular Weight: 1199.45 g/mol
• Exact Mass: 1198.65
• IUPAC Name: N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide
• SMILES: CCC(COCc1cn(CCOCCOC)nn1)(COCC(CC)(COCc1cn(CCCCCC(=O)NCC(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)nn1)COC(C)C)COCC(CC)(CO)CC(C)C
• InChI: InChI=1S/C63H90N8O15/c1-9-60(36-72,30-44(4)5)37-82-40-61(10-2,38-80-35-48-33-71(69-67-48)23-24-79-26-25-78-8)41-83-42-62(11-3,43-84-45(6)7)39-81-34-47-32-70(68-66-47)22-14-12-13-15-57(75)64-31-58(76)65-46-16-19-52-51(27-46)59(77)86-63(52)53-20-17-49(73)28-55(53)85-56-29-50(74)18-21-54(56)63/h16-21,27-29,32-33,44-45,72-74H,9-15,22-26,30-31,34-43H2,1-8H3,(H,64,75)(H,65,76)
• InChIKey: XYERESSGWOGOJA-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 280.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.45
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide?

The IUPAC name of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide (CID 118372651) is N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide.

What is the SMILES notation for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide?

The canonical SMILES for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide is CCC(COCc1cn(CCOCCOC)nn1)(COCC(CC)(COCc1cn(CCCCCC(=O)NCC(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)nn1)COC(C)C)COCC(CC)(CO)CC(C)C.

What is the InChIKey of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide?

The InChIKey is XYERESSGWOGOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H90N8O15/c1-9-60(36-72,30-44(4)5)37-82-40-61(10-2,38-80-35-48-33-71(69-67-48)23-24-79-26-25-78-8)41-83-42-62(11-3,43-84-45(6)7)39-81-34-47-32-70(68-66-47)22-14-12-13-15-57(75)64-31-58(76)65-46-16-19-52-51(27-46)59(77)86-63(52)53-20-17-49(73)28-55(53)85-56-29-50(74)18-21-54(56)63/h16-21,27-29,32-33,44-45,72-74H,9-15,22-26,30-31,34-43H2,1-8H3,(H,64,75)(H,65,76).

What are the key properties of N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide?

N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide has a molecular weight of 1199.45 g/mol, XLogP of 8.25, 40 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]-6-[4-[[2-[[2-[[2-ethyl-2-(hydroxymethyl)-4-methylpentoxy]methyl]-2-[[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]methoxymethyl]butoxy]methyl]-2-(propan-2-yloxymethyl)butoxy]methyl]triazol-1-yl]hexanamide is sourced from PubChem (CID 118372651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).