N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

C40H44N2O13 — CID 59908615

About N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide

N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 59908615) has the molecular formula C40H44N2O13 and a molecular weight of 760.79 g/mol. Its IUPAC name is N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• PubChem CID: 59908615
• Molecular Formula: C40H44N2O13
• Molecular Weight: 760.79 g/mol
• Exact Mass: 760.28
• IUPAC Name: N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide
• SMILES: C=C1C=CC(=O)N1CC1CCC(C(=O)NC2CC(O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)CC1
• InChI: InChI=1S/C40H44N2O13/c1-18-7-12-28(45)42(18)16-20-8-10-21(11-9-20)39(51)41-24-13-29(54-19(2)34(24)46)55-26-15-40(52,27(44)17-43)14-23-31(26)38(50)33-32(36(23)48)35(47)22-5-4-6-25(53-3)30(22)37(33)49/h4-7,12,19-21,24,26,29,34,43,46,48,50,52H,1,8-11,13-17H2,2-3H3,(H,41,51)/t19?,20?,21?,24?,26-,29?,34?,40-/m0/s1
• InChIKey: NXEYFTSCYYKQFH-VHAJKRNMSA-N
• XLogP: 1.88
• TPSA: 229.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.79
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The IUPAC name of N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide (CID 59908615) is N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The canonical SMILES for N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is C=C1C=CC(=O)N1CC1CCC(C(=O)NC2CC(O[C@H]3C[C@](O)(C(=O)CO)Cc4c(O)c5c(c(O)c43)C(=O)c3c(OC)cccc3C5=O)OC(C)C2O)CC1.

What is the InChIKey of N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

The InChIKey is NXEYFTSCYYKQFH-VHAJKRNMSA-N. The full InChI is InChI=1S/C40H44N2O13/c1-18-7-12-28(45)42(18)16-20-8-10-21(11-9-20)39(51)41-24-13-29(54-19(2)34(24)46)55-26-15-40(52,27(44)17-43)14-23-31(26)38(50)33-32(36(23)48)35(47)22-5-4-6-25(53-3)30(22)37(33)49/h4-7,12,19-21,24,26,29,34,43,46,48,50,52H,1,8-11,13-17H2,2-3H3,(H,41,51)/t19?,20?,21?,24?,26-,29?,34?,40-/m0/s1.

What are the key properties of N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide?

N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 760.79 g/mol, XLogP of 1.88, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[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]-4-[(2-methylidene-5-oxopyrrol-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59908615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).