[3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate

C32H34N2O8S — CID 58938158

About [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate

[3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate (PubChem CID 58938158) has the molecular formula C32H34N2O8S and a molecular weight of 606.70 g/mol. Its IUPAC name is [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
• PubChem CID: 58938158
• Molecular Formula: C32H34N2O8S
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.20
• IUPAC Name: [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
• SMILES: COc1c(OC2CCCC2)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc(CO[N+](=O)[O-])c1)CC2
• InChI: InChI=1S/C32H34N2O8S/c1-39-30-27(42-22-9-4-5-10-22)16-20-11-13-25(33-32(36)21-8-6-7-19(15-21)18-41-34(37)38)24-17-26(35)28(43-3)14-12-23(24)29(20)31(30)40-2/h6-8,12,14-17,22,25H,4-5,9-11,13,18H2,1-3H3,(H,33,36)/t25-/m0/s1
• InChIKey: XEHOYCZSNKGEFW-VWLOTQADSA-N
• XLogP: 5.90
• TPSA: 126.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

The IUPAC name of [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate (CID 58938158) is [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate.

What is the SMILES notation for [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

The canonical SMILES for [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate is COc1c(OC2CCCC2)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc(CO[N+](=O)[O-])c1)CC2.

What is the InChIKey of [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

The InChIKey is XEHOYCZSNKGEFW-VWLOTQADSA-N. The full InChI is InChI=1S/C32H34N2O8S/c1-39-30-27(42-22-9-4-5-10-22)16-20-11-13-25(33-32(36)21-8-6-7-19(15-21)18-41-34(37)38)24-17-26(35)28(43-3)14-12-23(24)29(20)31(30)40-2/h6-8,12,14-17,22,25H,4-5,9-11,13,18H2,1-3H3,(H,33,36)/t25-/m0/s1.

What are the key properties of [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

[3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate has a molecular weight of 606.70 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(7S)-3-cyclopentyloxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 58938158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).