[5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate

C26H26N2O9S — CID 11376174

About [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate

[5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate (PubChem CID 11376174) has the molecular formula C26H26N2O9S and a molecular weight of 542.57 g/mol. Its IUPAC name is [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate.

Molecular Properties

• Compound Name: [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate
• PubChem CID: 11376174
• Molecular Formula: C26H26N2O9S
• Molecular Weight: 542.57 g/mol
• Exact Mass: 542.14
• IUPAC Name: [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate
• SMILES: COc1cc2c(c(OC)c1OC)CC[C@H](NC(=O)c1ccc(CO[N+](=O)[O-])o1)c1cc(=O)c(SC)ccc1-2
• InChI: InChI=1S/C26H26N2O9S/c1-33-22-12-17-15-7-10-23(38-4)20(29)11-18(15)19(8-6-16(17)24(34-2)25(22)35-3)27-26(30)21-9-5-14(37-21)13-36-28(31)32/h5,7,9-12,19H,6,8,13H2,1-4H3,(H,27,30)/t19-/m0/s1
• InChIKey: YPHRHNCNAJSZPF-IBGZPJMESA-N
• XLogP: 4.18
• TPSA: 139.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate?

The IUPAC name of [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate (CID 11376174) is [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate.

What is the SMILES notation for [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate?

The canonical SMILES for [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate is COc1cc2c(c(OC)c1OC)CC[C@H](NC(=O)c1ccc(CO[N+](=O)[O-])o1)c1cc(=O)c(SC)ccc1-2.

What is the InChIKey of [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate?

The InChIKey is YPHRHNCNAJSZPF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H26N2O9S/c1-33-22-12-17-15-7-10-23(38-4)20(29)11-18(15)19(8-6-16(17)24(34-2)25(22)35-3)27-26(30)21-9-5-14(37-21)13-36-28(31)32/h5,7,9-12,19H,6,8,13H2,1-4H3,(H,27,30)/t19-/m0/s1.

What are the key properties of [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate?

[5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate has a molecular weight of 542.57 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]furan-2-yl]methyl nitrate is sourced from PubChem (CID 11376174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).