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

C29H30N2O9 — CID 45269968

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

[3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate (PubChem CID 45269968) has the molecular formula C29H30N2O9 and a molecular weight of 550.56 g/mol. Its IUPAC name is [3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
• PubChem CID: 45269968
• Molecular Formula: C29H30N2O9
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.20
• IUPAC Name: [3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C(=O)c1cccc(CO[N+](=O)[O-])c1)CC2
• InChI: InChI=1S/C29H30N2O9/c1-30(29(33)19-8-6-7-17(13-19)16-40-31(34)35)22-11-9-18-14-25(37-3)27(38-4)28(39-5)26(18)20-10-12-24(36-2)23(32)15-21(20)22/h6-8,10,12-15,22H,9,11,16H2,1-5H3/t22-/m0/s1
• InChIKey: JKSGRQXFLZOWRY-QFIPXVFZSA-N
• XLogP: 4.22
• TPSA: 126.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
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-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate?

The IUPAC name of [3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate (CID 45269968) is [3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate.

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

The canonical SMILES for [3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate is COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](N(C)C(=O)c1cccc(CO[N+](=O)[O-])c1)CC2.

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

The InChIKey is JKSGRQXFLZOWRY-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H30N2O9/c1-30(29(33)19-8-6-7-17(13-19)16-40-31(34)35)22-11-9-18-14-25(37-3)27(38-4)28(39-5)26(18)20-10-12-24(36-2)23(32)15-21(20)22/h6-8,10,12-15,22H,9,11,16H2,1-5H3/t22-/m0/s1.

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

[3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate has a molecular weight of 550.56 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[methyl-[(7S)-1,2,3,10-tetramethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 45269968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).