6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide

C56H76N2O16 — CID 123884535

About 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide

6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide (PubChem CID 123884535) has the molecular formula C56H76N2O16 and a molecular weight of 1033.22 g/mol. Its IUPAC name is 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide.

Molecular Properties

• Compound Name: 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide
• PubChem CID: 123884535
• Molecular Formula: C56H76N2O16
• Molecular Weight: 1033.22 g/mol
• Exact Mass: 1032.52
• IUPAC Name: 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide
• SMILES: C=C(C)CCOCC(O)OCC1OC(OC(C)(CC)CCC)C(NC(C)=O)C(OC2CC(O)C(OC(C)(C)CC(C)C)C(C(=O)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)O2)C1C
• InChI: InChI=1S/C56H76N2O16/c1-12-21-55(11,13-2)74-53-47(57-33(8)59)48(32(7)44(69-53)28-67-45(63)29-66-22-20-30(3)4)70-46-26-41(62)49(72-54(9,10)27-31(5)6)50(71-46)51(64)58-34-14-17-38-37(23-34)52(65)73-56(38)39-18-15-35(60)24-42(39)68-43-25-36(61)16-19-40(43)56/h14-19,23-25,31-32,41,44-50,53,60-63H,3,12-13,20-22,26-29H2,1-2,4-11H3,(H,57,59)(H,58,64)
• InChIKey: LQGSZZXAURFMKC-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 239.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1033.22
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide?

The IUPAC name of 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide (CID 123884535) is 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide.

What is the SMILES notation for 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide?

The canonical SMILES for 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide is C=C(C)CCOCC(O)OCC1OC(OC(C)(CC)CCC)C(NC(C)=O)C(OC2CC(O)C(OC(C)(C)CC(C)C)C(C(=O)Nc3ccc4c(c3)C(=O)OC43c4ccc(O)cc4Oc4cc(O)ccc43)O2)C1C.

What is the InChIKey of 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide?

The InChIKey is LQGSZZXAURFMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N2O16/c1-12-21-55(11,13-2)74-53-47(57-33(8)59)48(32(7)44(69-53)28-67-45(63)29-66-22-20-30(3)4)70-46-26-41(62)49(72-54(9,10)27-31(5)6)50(71-46)51(64)58-34-14-17-38-37(23-34)52(65)73-56(38)39-18-15-35(60)24-42(39)68-43-25-36(61)16-19-40(43)56/h14-19,23-25,31-32,41,44-50,53,60-63H,3,12-13,20-22,26-29H2,1-2,4-11H3,(H,57,59)(H,58,64).

What are the key properties of 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide?

6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide has a molecular weight of 1033.22 g/mol, XLogP of 7.84, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-acetamido-2-[[1-hydroxy-2-(3-methylbut-3-enoxy)ethoxy]methyl]-3-methyl-6-(3-methylhexan-3-yloxy)oxan-4-yl]oxy-N-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-3-(2,4-dimethylpentan-2-yloxy)-4-hydroxyoxane-2-carboxamide is sourced from PubChem (CID 123884535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).