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

C30H32N2O9S — CID 58715646

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

[4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate (PubChem CID 58715646) has the molecular formula C30H32N2O9S and a molecular weight of 596.66 g/mol. Its IUPAC name is [4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate.

Molecular Properties

• Compound Name: [4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
• PubChem CID: 58715646
• Molecular Formula: C30H32N2O9S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.18
• IUPAC Name: [4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate
• SMILES: COCc1c2c(c(OC)c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(CO[N+](=O)[O-])cc1)CC2
• InChI: InChI=1S/C30H32N2O9S/c1-37-16-22-20-10-12-23(31-30(34)18-8-6-17(7-9-18)15-41-32(35)36)21-14-24(33)25(42-5)13-11-19(21)26(20)28(39-3)29(40-4)27(22)38-2/h6-9,11,13-14,23H,10,12,15-16H2,1-5H3,(H,31,34)/t23-/m0/s1
• InChIKey: ZFOIMEXUPHXDNP-QHCPKHFHSA-N
• XLogP: 4.73
• TPSA: 135.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate (CID 58715646) is [4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate.

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

The canonical SMILES for [4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate is COCc1c2c(c(OC)c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1ccc(CO[N+](=O)[O-])cc1)CC2.

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

The InChIKey is ZFOIMEXUPHXDNP-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H32N2O9S/c1-37-16-22-20-10-12-23(31-30(34)18-8-6-17(7-9-18)15-41-32(35)36)21-14-24(33)25(42-5)13-11-19(21)26(20)28(39-3)29(40-4)27(22)38-2/h6-9,11,13-14,23H,10,12,15-16H2,1-5H3,(H,31,34)/t23-/m0/s1.

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

[4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate has a molecular weight of 596.66 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(7S)-1,2,3-trimethoxy-4-(methoxymethyl)-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl nitrate is sourced from PubChem (CID 58715646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).