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

C29H31NO8S2 — CID 58938146

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

[3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl methanesulfonate (PubChem CID 58938146) has the molecular formula C29H31NO8S2 and a molecular weight of 585.70 g/mol. Its IUPAC name is [3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl methanesulfonate.

Molecular Properties

• Compound Name: [3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl methanesulfonate
• PubChem CID: 58938146
• Molecular Formula: C29H31NO8S2
• Molecular Weight: 585.70 g/mol
• Exact Mass: 585.15
• IUPAC Name: [3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl methanesulfonate
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cccc(COS(C)(=O)=O)c1)CC2
• InChI: InChI=1S/C29H31NO8S2/c1-35-24-14-18-9-11-22(30-29(32)19-8-6-7-17(13-19)16-38-40(5,33)34)21-15-23(31)25(39-4)12-10-20(21)26(18)28(37-3)27(24)36-2/h6-8,10,12-15,22H,9,11,16H2,1-5H3,(H,30,32)/t22-/m0/s1
• InChIKey: FLARPGTZLWUGGW-QFIPXVFZSA-N
• XLogP: 4.36
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.70
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl methanesulfonate (CID 58938146) is [3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl methanesulfonate.

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

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

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

The InChIKey is FLARPGTZLWUGGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31NO8S2/c1-35-24-14-18-9-11-22(30-29(32)19-8-6-7-17(13-19)16-38-40(5,33)34)21-15-23(31)25(39-4)12-10-20(21)26(18)28(37-3)27(24)36-2/h6-8,10,12-15,22H,9,11,16H2,1-5H3,(H,30,32)/t22-/m0/s1.

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

[3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl methanesulfonate has a molecular weight of 585.70 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]carbamoyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 58938146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).