[6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

C36H39ClN2O11 — CID 54707159

About [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate

[6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (PubChem CID 54707159) has the molecular formula C36H39ClN2O11 and a molecular weight of 711.16 g/mol. Its IUPAC name is [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 54707159
• Molecular Formula: C36H39ClN2O11
• Molecular Weight: 711.16 g/mol
• Exact Mass: 710.22
• IUPAC Name: [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
• SMILES: COc1ccc(C(=O)Nc2c(O)c3ccc(OC4OC(C)(C)C(OC)C(OC(=O)c5ccc(C)[nH]5)C4O)c(Cl)c3oc2=O)cc1CC=C(C)C
• InChI: InChI=1S/C36H39ClN2O11/c1-17(2)8-10-19-16-20(11-14-23(19)45-6)32(42)39-26-27(40)21-12-15-24(25(37)29(21)48-34(26)44)47-35-28(41)30(31(46-7)36(4,5)50-35)49-33(43)22-13-9-18(3)38-22/h8-9,11-16,28,30-31,35,38,40-41H,10H2,1-7H3,(H,39,42)
• InChIKey: WVEGPGXEJPKZCH-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 178.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	711.16
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate (CID 54707159) is [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is COc1ccc(C(=O)Nc2c(O)c3ccc(OC4OC(C)(C)C(OC)C(OC(=O)c5ccc(C)[nH]5)C4O)c(Cl)c3oc2=O)cc1CC=C(C)C.

What is the InChIKey of [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is WVEGPGXEJPKZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN2O11/c1-17(2)8-10-19-16-20(11-14-23(19)45-6)32(42)39-26-27(40)21-12-15-24(25(37)29(21)48-34(26)44)47-35-28(41)30(31(46-7)36(4,5)50-35)49-33(43)22-13-9-18(3)38-22/h8-9,11-16,28,30-31,35,38,40-41H,10H2,1-7H3,(H,39,42).

What are the key properties of [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate?

[6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 711.16 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[8-chloro-4-hydroxy-3-[[4-methoxy-3-(3-methylbut-2-enyl)benzoyl]amino]-2-oxochromen-7-yl]oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54707159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).