(2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate

C41H44N2O17 — CID 161020834

About (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate

(2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate (PubChem CID 161020834) has the molecular formula C41H44N2O17 and a molecular weight of 836.80 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate
• PubChem CID: 161020834
• Molecular Formula: C41H44N2O17
• Molecular Weight: 836.80 g/mol
• Exact Mass: 836.26
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OC2/C=C\CCC(C)(C(=O)ON3C(=O)CCC3=O)CC2)C(O)CO1
• InChI: InChI=1S/C41H44N2O17/c1-40(38(53)60-43-27(47)9-10-28(43)48)12-4-3-6-19(11-13-40)58-39(54)42-22-14-29(57-18-23(22)45)59-25-16-41(55,26(46)17-44)15-21-31(25)37(52)33-32(35(21)50)34(49)20-7-5-8-24(56-2)30(20)36(33)51/h3,5-8,19,22-23,25,29,44-45,50,52,55H,4,9-18H2,1-2H3,(H,42,54)/b6-3-
• InChIKey: QVJXKYWUTVXOLZ-UTCJRWHESA-N
• XLogP: 1.49
• TPSA: 282.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.80
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate (CID 161020834) is (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(NC(=O)OC2/C=C\CCC(C)(C(=O)ON3C(=O)CCC3=O)CC2)C(O)CO1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate?

The InChIKey is QVJXKYWUTVXOLZ-UTCJRWHESA-N. The full InChI is InChI=1S/C41H44N2O17/c1-40(38(53)60-43-27(47)9-10-28(43)48)12-4-3-6-19(11-13-40)58-39(54)42-22-14-29(57-18-23(22)45)59-25-16-41(55,26(46)17-44)15-21-31(25)37(52)33-32(35(21)50)34(49)20-7-5-8-24(56-2)30(20)36(33)51/h3,5-8,19,22-23,25,29,44-45,50,52,55H,4,9-18H2,1-2H3,(H,42,54)/b6-3-.

What are the key properties of (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate?

(2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate has a molecular weight of 836.80 g/mol, XLogP of 1.49, 9 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) (4E)-6-[[5-hydroxy-2-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxy]-1-methylcyclooct-4-ene-1-carboxylate is sourced from PubChem (CID 161020834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).