[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid

C29H36N2O12S — CID 11157966

About [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid

[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid (PubChem CID 11157966) has the molecular formula C29H36N2O12S and a molecular weight of 636.68 g/mol. Its IUPAC name is [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid
• PubChem CID: 11157966
• Molecular Formula: C29H36N2O12S
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.20
• IUPAC Name: [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid
• SMILES: COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C25H30N2O6S.C4H6O6/c1-14(28)26-18-9-7-15-11-20(31-4)24(33-22(30)13-27(2)3)25(32-5)23(15)16-8-10-21(34-6)19(29)12-17(16)18;5-1(3(7)8)2(6)4(9)10/h8,10-12,18H,7,9,13H2,1-6H3,(H,26,28);1-2,5-6H,(H,7,8)(H,9,10)/t18-;/m0./s1
• InChIKey: DBPQVSWNMBTOJE-FERBBOLQSA-N
• XLogP: 0.92
• TPSA: 209.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	0.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid?

The IUPAC name of [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid (CID 11157966) is [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid?

The canonical SMILES for [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid is COc1cc2c(c(OC)c1OC(=O)CN(C)C)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid?

The InChIKey is DBPQVSWNMBTOJE-FERBBOLQSA-N. The full InChI is InChI=1S/C25H30N2O6S.C4H6O6/c1-14(28)26-18-9-7-15-11-20(31-4)24(33-22(30)13-27(2)3)25(32-5)23(15)16-8-10-21(34-6)19(29)12-17(16)18;5-1(3(7)8)2(6)4(9)10/h8,10-12,18H,7,9,13H2,1-6H3,(H,26,28);1-2,5-6H,(H,7,8)(H,9,10)/t18-;/m0./s1.

What are the key properties of [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid?

[(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid has a molecular weight of 636.68 g/mol, XLogP of 0.92, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-7-acetamido-1,3-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-2-yl] 2-(dimethylamino)acetate;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 11157966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).