2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

C41H46N2O16S — CID 59908616

About 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid

2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 59908616) has the molecular formula C41H46N2O16S and a molecular weight of 854.88 g/mol. Its IUPAC name is 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

• Compound Name: 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
• PubChem CID: 59908616
• Molecular Formula: C41H46N2O16S
• Molecular Weight: 854.88 g/mol
• Exact Mass: 854.26
• IUPAC Name: 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)C2CCC(CN3C(=O)CC(SCC(=O)O)C3=O)CC2)C(O)C(C)O1
• InChI: InChI=1S/C41H46N2O16S/c1-17-34(49)22(42-39(54)19-8-6-18(7-9-19)14-43-27(46)11-25(40(43)55)60-16-28(47)48)10-29(58-17)59-24-13-41(56,26(45)15-44)12-21-31(24)38(53)33-32(36(21)51)35(50)20-4-3-5-23(57-2)30(20)37(33)52/h3-5,17-19,22,24-25,29,34,44,49,51,53,56H,6-16H2,1-2H3,(H,42,54)(H,47,48)/t17?,18?,19?,22?,24-,25?,29?,34?,41-/m0/s1
• InChIKey: AGENUOFUALYICI-VJWYGYJESA-N
• XLogP: 0.91
• TPSA: 283.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.88
LogP ≤ 5	0.91
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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?

The IUPAC name of 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 59908616) is 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

What is the SMILES notation for 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?

The canonical SMILES for 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)C2CCC(CN3C(=O)CC(SCC(=O)O)C3=O)CC2)C(O)C(C)O1.

What is the InChIKey of 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?

The InChIKey is AGENUOFUALYICI-VJWYGYJESA-N. The full InChI is InChI=1S/C41H46N2O16S/c1-17-34(49)22(42-39(54)19-8-6-18(7-9-19)14-43-27(46)11-25(40(43)55)60-16-28(47)48)10-29(58-17)59-24-13-41(56,26(45)15-44)12-21-31(24)38(53)33-32(36(21)51)35(50)20-4-3-5-23(57-2)30(20)37(33)52/h3-5,17-19,22,24-25,29,34,44,49,51,53,56H,6-16H2,1-2H3,(H,42,54)(H,47,48)/t17?,18?,19?,22?,24-,25?,29?,34?,41-/m0/s1.

What are the key properties of 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?

2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 854.88 g/mol, XLogP of 0.91, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[[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]carbamoyl]cyclohexyl]methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is sourced from PubChem (CID 59908616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).