acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate

C42H36N2O17 — CID 134265581

About acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate (PubChem CID 134265581) has the molecular formula C42H36N2O17 and a molecular weight of 840.75 g/mol. Its IUPAC name is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate.

Molecular Properties

• Compound Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate
• PubChem CID: 134265581
• Molecular Formula: C42H36N2O17
• Molecular Weight: 840.75 g/mol
• Exact Mass: 840.20
• IUPAC Name: acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate
• SMILES: COc1cc(NC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
• InChI: InChI=1S/C42H36N2O17/c1-22(45)54-20-56-38(49)18-44(19-39(50)57-21-55-23(2)46)34-13-7-27(15-37(34)53-5)43-40(51)26-6-10-30-33(14-26)42(61-41(30)52)31-11-8-28(58-24(3)47)16-35(31)60-36-17-29(59-25(4)48)9-12-32(36)42/h6-17H,18-21H2,1-5H3,(H,43,51)
• InChIKey: ICSGKRALDWXYHH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 234.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.75
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate?

The IUPAC name of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate (CID 134265581) is acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate.

What is the SMILES notation for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate?

The canonical SMILES for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate is COc1cc(NC(=O)c2ccc3c(c2)C2(OC3=O)c3ccc(OC(C)=O)cc3Oc3cc(OC(C)=O)ccc32)ccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.

What is the InChIKey of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate?

The InChIKey is ICSGKRALDWXYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N2O17/c1-22(45)54-20-56-38(49)18-44(19-39(50)57-21-55-23(2)46)34-13-7-27(15-37(34)53-5)43-40(51)26-6-10-30-33(14-26)42(61-41(30)52)31-11-8-28(58-24(3)47)16-35(31)60-36-17-29(59-25(4)48)9-12-32(36)42/h6-17H,18-21H2,1-5H3,(H,43,51).

What are the key properties of acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate?

acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate has a molecular weight of 840.75 g/mol, XLogP of 4.30, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for acetyloxymethyl 2-[N-[2-(acetyloxymethoxy)-2-oxoethyl]-4-[(3',6'-diacetyloxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-2-methoxyanilino]acetate is sourced from PubChem (CID 134265581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).