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

C32H34N2O10S — CID 11490621

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

[3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate (PubChem CID 11490621) has the molecular formula C32H34N2O10S and a molecular weight of 638.69 g/mol. Its IUPAC name is [3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate.

Molecular Properties

• Compound Name: [3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate
• PubChem CID: 11490621
• Molecular Formula: C32H34N2O10S
• Molecular Weight: 638.69 g/mol
• Exact Mass: 638.19
• IUPAC Name: [3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate
• SMILES: COc1cc2c(c(OC)c1OC)CC[C@H](NC(=O)c1cccc(COC(=O)CCCO[N+](=O)[O-])c1)c1cc(=O)c(SC)ccc1-2
• InChI: InChI=1S/C32H34N2O10S/c1-40-27-17-23-21-11-13-28(45-4)26(35)16-24(21)25(12-10-22(23)30(41-2)31(27)42-3)33-32(37)20-8-5-7-19(15-20)18-43-29(36)9-6-14-44-34(38)39/h5,7-8,11,13,15-17,25H,6,9-10,12,14,18H2,1-4H3,(H,33,37)/t25-/m0/s1
• InChIKey: OELLTKPEFUWIQC-VWLOTQADSA-N
• XLogP: 4.91
• TPSA: 152.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate (CID 11490621) is [3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate.

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

The canonical SMILES for [3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate is COc1cc2c(c(OC)c1OC)CC[C@H](NC(=O)c1cccc(COC(=O)CCCO[N+](=O)[O-])c1)c1cc(=O)c(SC)ccc1-2.

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

The InChIKey is OELLTKPEFUWIQC-VWLOTQADSA-N. The full InChI is InChI=1S/C32H34N2O10S/c1-40-27-17-23-21-11-13-28(45-4)26(35)16-24(21)25(12-10-22(23)30(41-2)31(27)42-3)33-32(37)20-8-5-7-19(15-20)18-43-29(36)9-6-14-44-34(38)39/h5,7-8,11,13,15-17,25H,6,9-10,12,14,18H2,1-4H3,(H,33,37)/t25-/m0/s1.

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

[3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate has a molecular weight of 638.69 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(7S)-2,3,4-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl 4-nitrooxybutanoate is sourced from PubChem (CID 11490621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).