N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C40H44N2O13S — CID 142114937

About N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 142114937) has the molecular formula C40H44N2O13S and a molecular weight of 792.86 g/mol. Its IUPAC name is N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 142114937
• Molecular Formula: C40H44N2O13S
• Molecular Weight: 792.86 g/mol
• Exact Mass: 792.26
• IUPAC Name: N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(OC)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)C2CCC(CN3C(=O)C=CC3=S)CC2)C(O)C(C)O1
• InChI: InChI=1S/C40H44N2O13S/c1-18-34(46)23(41-39(50)20-9-7-19(8-10-20)16-42-27(45)11-12-28(42)56)13-29(54-18)55-25-15-40(51,26(44)17-43)14-22-31(25)37(49)32-33(38(22)53-3)35(47)21-5-4-6-24(52-2)30(21)36(32)48/h4-6,11-12,18-20,23,25,29,34,43,46,49,51H,7-10,13-17H2,1-3H3,(H,41,50)/t18?,19?,20?,23?,25-,29?,34?,40-/m0/s1
• InChIKey: MHSKKDWIXAYOTD-LKXAJFKWSA-N
• XLogP: 1.99
• TPSA: 218.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.86
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 142114937) is N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(OC)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(NC(=O)C2CCC(CN3C(=O)C=CC3=S)CC2)C(O)C(C)O1.

What is the InChIKey of N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The InChIKey is MHSKKDWIXAYOTD-LKXAJFKWSA-N. The full InChI is InChI=1S/C40H44N2O13S/c1-18-34(46)23(41-39(50)20-9-7-19(8-10-20)16-42-27(45)11-12-28(42)56)13-29(54-18)55-25-15-40(51,26(44)17-43)14-22-31(25)37(49)32-33(38(22)53-3)35(47)21-5-4-6-24(52-2)30(21)36(32)48/h4-6,11-12,18-20,23,25,29,34,43,46,49,51H,7-10,13-17H2,1-3H3,(H,41,50)/t18?,19?,20?,23?,25-,29?,34?,40-/m0/s1.

What are the key properties of N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 792.86 g/mol, XLogP of 1.99, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[(1S,3S)-3,12-dihydroxy-3-(2-hydroxyacetyl)-5,10-dimethoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-3-hydroxy-2-methyloxan-4-yl]-4-[(2-oxo-5-sulfanylidenepyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142114937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).