6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid

C51H58N6O13 — CID 134439113

About 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid

6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid (PubChem CID 134439113) has the molecular formula C51H58N6O13 and a molecular weight of 963.05 g/mol. Its IUPAC name is 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid
• PubChem CID: 134439113
• Molecular Formula: C51H58N6O13
• Molecular Weight: 963.05 g/mol
• Exact Mass: 962.41
• IUPAC Name: 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid
• SMILES: O=C(O)CCCCCn1cc(CCCCCCNC(=O)c2ccc(C(=O)NCCOCCOCCOCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)cc2)nn1
• InChI: InChI=1S/C51H58N6O13/c58-38-15-18-42-44(31-38)69-45-32-39(59)16-19-43(45)51(42)41-17-14-36(30-40(41)50(65)70-51)49(64)54-22-25-67-27-29-68-28-26-66-24-21-53-48(63)35-12-10-34(11-13-35)47(62)52-20-6-2-1-4-8-37-33-57(56-55-37)23-7-3-5-9-46(60)61/h10-19,30-33,58-59H,1-9,20-29H2,(H,52,62)(H,53,63)(H,54,64)(H,60,61)
• InChIKey: HNPFLTMLVAWMOJ-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 258.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 28
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	963.05
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid?

The IUPAC name of 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid (CID 134439113) is 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid?

The canonical SMILES for 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid is O=C(O)CCCCCn1cc(CCCCCCNC(=O)c2ccc(C(=O)NCCOCCOCCOCCNC(=O)c3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)cc2)nn1.

What is the InChIKey of 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid?

The InChIKey is HNPFLTMLVAWMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H58N6O13/c58-38-15-18-42-44(31-38)69-45-32-39(59)16-19-43(45)51(42)41-17-14-36(30-40(41)50(65)70-51)49(64)54-22-25-67-27-29-68-28-26-66-24-21-53-48(63)35-12-10-34(11-13-35)47(62)52-20-6-2-1-4-8-37-33-57(56-55-37)23-7-3-5-9-46(60)61/h10-19,30-33,58-59H,1-9,20-29H2,(H,52,62)(H,53,63)(H,54,64)(H,60,61).

What are the key properties of 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid?

6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid has a molecular weight of 963.05 g/mol, XLogP of 5.64, 28 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[6-[[4-[2-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]benzoyl]amino]hexyl]triazol-1-yl]hexanoic acid is sourced from PubChem (CID 134439113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).