N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide

C33H36F3N3O13 — CID 57022186

About N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide

N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 57022186) has the molecular formula C33H36F3N3O13 and a molecular weight of 739.65 g/mol. Its IUPAC name is N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 57022186
• Molecular Formula: C33H36F3N3O13
• Molecular Weight: 739.65 g/mol
• Exact Mass: 739.22
• IUPAC Name: N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide
• SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NO)C(=O)C(C)O2)C1)C(=O)c1c(OCN(CCOCCN)C(=O)C(F)(F)F)cccc1C3=O
• InChI: InChI=1S/C33H36F3N3O13/c1-14-26(41)18(38-48)10-21(51-14)52-20-12-32(47,15(2)40)11-17-23(20)30(45)25-24(28(17)43)27(42)16-4-3-5-19(22(16)29(25)44)50-13-39(7-9-49-8-6-37)31(46)33(34,35)36/h3-5,14,18,20-21,38,43,45,47-48H,6-13,37H2,1-2H3/t14?,18?,20-,21?,32-/m0/s1
• InChIKey: OTZXQWOICZJDSI-UYKOAEOTSA-N
• XLogP: 0.95
• TPSA: 244.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	739.65
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide (CID 57022186) is N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide is CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NO)C(=O)C(C)O2)C1)C(=O)c1c(OCN(CCOCCN)C(=O)C(F)(F)F)cccc1C3=O.

What is the InChIKey of N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide?

The InChIKey is OTZXQWOICZJDSI-UYKOAEOTSA-N. The full InChI is InChI=1S/C33H36F3N3O13/c1-14-26(41)18(38-48)10-21(51-14)52-20-12-32(47,15(2)40)11-17-23(20)30(45)25-24(28(17)43)27(42)16-4-3-5-19(22(16)29(25)44)50-13-39(7-9-49-8-6-37)31(46)33(34,35)36/h3-5,14,18,20-21,38,43,45,47-48H,6-13,37H2,1-2H3/t14?,18?,20-,21?,32-/m0/s1.

What are the key properties of N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide?

N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 739.65 g/mol, XLogP of 0.95, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(8S,10S)-8-acetyl-6,8,11-trihydroxy-10-[4-(hydroxyamino)-6-methyl-5-oxooxan-2-yl]oxy-5,12-dioxo-9,10-dihydro-7H-tetracen-1-yl]oxymethyl]-N-[2-(2-aminoethoxy)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57022186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).