3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide

C34H34N2O14 — CID 118154724

About 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide (PubChem CID 118154724) has the molecular formula C34H34N2O14 and a molecular weight of 694.65 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide
• PubChem CID: 118154724
• Molecular Formula: C34H34N2O14
• Molecular Weight: 694.65 g/mol
• Exact Mass: 694.20
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide
• 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)CCN2C(=O)C=CC2=O)[C@H](O)[C@H](C)O1
• InChI: InChI=1S/C34H34N2O14/c1-14-29(42)17(35-21(39)8-9-36-22(40)6-7-23(36)41)10-24(49-14)50-19-12-34(47,20(38)13-37)11-16-26(19)33(46)28-27(31(16)44)30(43)15-4-3-5-18(48-2)25(15)32(28)45/h3-7,14,17,19,24,29,37,42,44,46-47H,8-13H2,1-2H3,(H,35,39)/t14-,17-,19-,24-,29+,34-/m0/s1
• InChIKey: XNMPSVBAYCBKPI-WFFKLZKFSA-N
• XLogP: -0.53
• TPSA: 246.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.65
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide (CID 118154724) is 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide 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)CCN2C(=O)C=CC2=O)[C@H](O)[C@H](C)O1.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide?

The InChIKey is XNMPSVBAYCBKPI-WFFKLZKFSA-N. The full InChI is InChI=1S/C34H34N2O14/c1-14-29(42)17(35-21(39)8-9-36-22(40)6-7-23(36)41)10-24(49-14)50-19-12-34(47,20(38)13-37)11-16-26(19)33(46)28-27(31(16)44)30(43)15-4-3-5-18(48-2)25(15)32(28)45/h3-7,14,17,19,24,29,37,42,44,46-47H,8-13H2,1-2H3,(H,35,39)/t14-,17-,19-,24-,29+,34-/m0/s1.

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide?

3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide has a molecular weight of 694.65 g/mol, XLogP of -0.53, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[(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]propanamide is sourced from PubChem (CID 118154724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).