[6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate

C31H33N3O10S — CID 58938171

About [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate

[6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate (PubChem CID 58938171) has the molecular formula C31H33N3O10S and a molecular weight of 639.68 g/mol. Its IUPAC name is [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate
• PubChem CID: 58938171
• Molecular Formula: C31H33N3O10S
• Molecular Weight: 639.68 g/mol
• Exact Mass: 639.19
• IUPAC Name: [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc(COC(=O)CCCO[N+](=O)[O-])n1)CC2
• InChI: InChI=1S/C31H33N3O10S/c1-40-25-15-18-10-12-22(21-16-24(35)26(45-4)13-11-20(21)28(18)30(42-3)29(25)41-2)33-31(37)23-8-5-7-19(32-23)17-43-27(36)9-6-14-44-34(38)39/h5,7-8,11,13,15-16,22H,6,9-10,12,14,17H2,1-4H3,(H,33,37)/t22-/m0/s1
• InChIKey: CBUAGFDWLGJORE-QFIPXVFZSA-N
• XLogP: 4.31
• TPSA: 165.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate?

The IUPAC name of [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate (CID 58938171) is [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate.

What is the SMILES notation for [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate?

The canonical SMILES for [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc(COC(=O)CCCO[N+](=O)[O-])n1)CC2.

What is the InChIKey of [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate?

The InChIKey is CBUAGFDWLGJORE-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H33N3O10S/c1-40-25-15-18-10-12-22(21-16-24(35)26(45-4)13-11-20(21)28(18)30(42-3)29(25)41-2)33-31(37)23-8-5-7-19(32-23)17-43-27(36)9-6-14-44-34(38)39/h5,7-8,11,13,15-16,22H,6,9-10,12,14,17H2,1-4H3,(H,33,37)/t22-/m0/s1.

What are the key properties of [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate?

[6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate has a molecular weight of 639.68 g/mol, XLogP of 4.31, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]-2-pyridinyl]methyl 4-nitrooxybutanoate is sourced from PubChem (CID 58938171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).