4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate

C41H44N2O20 — CID 11125796

About 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate (PubChem CID 11125796) has the molecular formula C41H44N2O20 and a molecular weight of 884.80 g/mol. Its IUPAC name is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate
• PubChem CID: 11125796
• Molecular Formula: C41H44N2O20
• Molecular Weight: 884.80 g/mol
• Exact Mass: 884.25
• IUPAC Name: 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C41H44N2O20/c1-18-36(52)21(42-25(46)6-9-28(49)59-12-13-60-29(50)10-11-30(51)63-43-26(47)7-8-27(43)48)14-31(61-18)62-23-16-41(57,24(45)17-44)15-20-33(23)40(56)35-34(38(20)54)37(53)19-4-3-5-22(58-2)32(19)39(35)55/h3-5,18,21,23,31,36,44,52,54,56-57H,6-17H2,1-2H3,(H,42,46)/t18-,21-,23-,31-,36+,41-/m0/s1
• InChIKey: ZOIMGXFMCNNEOH-JYTNDPEWSA-N
• XLogP: -0.59
• TPSA: 325.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.80
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate?

The IUPAC name of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate (CID 11125796) is 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate.

What is the SMILES notation for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate?

The canonical SMILES for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCC(=O)OCCOC(=O)CCC(=O)ON2C(=O)CCC2=O)[C@H](O)[C@H](C)O1.

What is the InChIKey of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate?

The InChIKey is ZOIMGXFMCNNEOH-JYTNDPEWSA-N. The full InChI is InChI=1S/C41H44N2O20/c1-18-36(52)21(42-25(46)6-9-28(49)59-12-13-60-29(50)10-11-30(51)63-43-26(47)7-8-27(43)48)14-31(61-18)62-23-16-41(57,24(45)17-44)15-20-33(23)40(56)35-34(38(20)54)37(53)19-4-3-5-22(58-2)32(19)39(35)55/h3-5,18,21,23,31,36,44,52,54,56-57H,6-17H2,1-2H3,(H,42,46)/t18-,21-,23-,31-,36+,41-/m0/s1.

What are the key properties of 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate?

4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate has a molecular weight of 884.80 g/mol, XLogP of -0.59, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[4-[[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]amino]-4-oxobutanoyl]oxyethyl] butanedioate is sourced from PubChem (CID 11125796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).