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

C29H29N3O9 — CID 58715620

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

[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate (PubChem CID 58715620) has the molecular formula C29H29N3O9 and a molecular weight of 563.56 g/mol. Its IUPAC name is [4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate
• PubChem CID: 58715620
• Molecular Formula: C29H29N3O9
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.19
• IUPAC Name: [4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccc(CO[N+](=O)[O-])cc3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C29H29N3O9/c1-16(33)30-22-11-9-19-13-25(38-2)27(39-3)28(40-4)26(19)20-10-12-23(24(34)14-21(20)22)31-29(35)18-7-5-17(6-8-18)15-41-32(36)37/h5-8,10,12-14,22H,9,11,15H2,1-4H3,(H,30,33)(H,31,34,35)/t22-/m0/s1
• InChIKey: PAIKTACLIFQRGM-QFIPXVFZSA-N
• XLogP: 3.82
• TPSA: 155.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
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 [4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate?

The IUPAC name of [4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate (CID 58715620) is [4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate.

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

The canonical SMILES for [4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate is COc1cc2c(c(OC)c1OC)-c1ccc(NC(=O)c3ccc(CO[N+](=O)[O-])cc3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is PAIKTACLIFQRGM-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H29N3O9/c1-16(33)30-22-11-9-19-13-25(38-2)27(39-3)28(40-4)26(19)20-10-12-23(24(34)14-21(20)22)31-29(35)18-7-5-17(6-8-18)15-41-32(36)37/h5-8,10,12-14,22H,9,11,15H2,1-4H3,(H,30,33)(H,31,34,35)/t22-/m0/s1.

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

[4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate has a molecular weight of 563.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]carbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 58715620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).