5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

C39H44N2O16 — CID 59922239

About 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid

5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (PubChem CID 59922239) has the molecular formula C39H44N2O16 and a molecular weight of 796.78 g/mol. Its IUPAC name is 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• PubChem CID: 59922239
• Molecular Formula: C39H44N2O16
• Molecular Weight: 796.78 g/mol
• Exact Mass: 796.27
• IUPAC Name: 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(/N=C(\C)C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)O)C(O)C(C)O1
• InChI: InChI=1S/C39H44N2O16/c1-16(33(48)22-10-18(43)14-41(22)26(45)8-5-9-27(46)47)40-21-11-28(56-17(2)34(21)49)57-24-13-39(54,25(44)15-42)12-20-30(24)38(53)32-31(36(20)51)35(50)19-6-4-7-23(55-3)29(19)37(32)52/h4,6-7,17-18,21-22,24,28,34,42-43,49,51,53-54H,5,8-15H2,1-3H3,(H,46,47)/b40-16+/t17?,18-,21?,22+,24+,28?,34?,39+/m1/s1
• InChIKey: KEBWNKGNEXYCBC-FRKNJHOSSA-N
• XLogP: 0.29
• TPSA: 287.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.78
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The IUPAC name of 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid (CID 59922239) is 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid.

What is the SMILES notation for 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The canonical SMILES for 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(/N=C(\C)C(=O)[C@@H]2C[C@@H](O)CN2C(=O)CCCC(=O)O)C(O)C(C)O1.

What is the InChIKey of 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

The InChIKey is KEBWNKGNEXYCBC-FRKNJHOSSA-N. The full InChI is InChI=1S/C39H44N2O16/c1-16(33(48)22-10-18(43)14-41(22)26(45)8-5-9-27(46)47)40-21-11-28(56-17(2)34(21)49)57-24-13-39(54,25(44)15-42)12-20-30(24)38(53)32-31(36(20)51)35(50)19-6-4-7-23(55-3)29(19)37(32)52/h4,6-7,17-18,21-22,24,28,34,42-43,49,51,53-54H,5,8-15H2,1-3H3,(H,46,47)/b40-16+/t17?,18-,21?,22+,24+,28?,34?,39+/m1/s1.

What are the key properties of 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid?

5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid has a molecular weight of 796.78 g/mol, XLogP of 0.29, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,4R)-4-hydroxy-2-[2-[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]iminopropanoyl]pyrrolidin-1-yl]-5-oxopentanoic acid is sourced from PubChem (CID 59922239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).