5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one

C44H44N2O6 — CID 162925336

About 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one

5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one (PubChem CID 162925336) has the molecular formula C44H44N2O6 and a molecular weight of 696.84 g/mol. Its IUPAC name is 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
• PubChem CID: 162925336
• Molecular Formula: C44H44N2O6
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.32
• IUPAC Name: 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
• SMILES: COc1cc(CC(Cc2cc[nH]c2)C(=O)CC(O)C(Cc2cc[nH]c2)C2C=CC(c3cccc4ccccc34)c3c2ccc(O)c3OC)ccc1O
• InChI: InChI=1S/C44H44N2O6/c1-51-42-23-27(10-14-38(42)47)20-31(21-28-16-18-45-25-28)40(49)24-41(50)37(22-29-17-19-46-26-29)34-11-12-35(43-36(34)13-15-39(48)44(43)52-2)33-9-5-7-30-6-3-4-8-32(30)33/h3-19,23,25-26,31,34-35,37,41,45-48,50H,20-22,24H2,1-2H3
• InChIKey: WAERTXDYRWHFFC-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 127.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one?

The IUPAC name of 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one (CID 162925336) is 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one.

What is the SMILES notation for 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one?

The canonical SMILES for 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one is COc1cc(CC(Cc2cc[nH]c2)C(=O)CC(O)C(Cc2cc[nH]c2)C2C=CC(c3cccc4ccccc34)c3c2ccc(O)c3OC)ccc1O.

What is the InChIKey of 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one?

The InChIKey is WAERTXDYRWHFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O6/c1-51-42-23-27(10-14-38(42)47)20-31(21-28-16-18-45-25-28)40(49)24-41(50)37(22-29-17-19-46-26-29)34-11-12-35(43-36(34)13-15-39(48)44(43)52-2)33-9-5-7-30-6-3-4-8-32(30)33/h3-19,23,25-26,31,34-35,37,41,45-48,50H,20-22,24H2,1-2H3.

What are the key properties of 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one?

5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one has a molecular weight of 696.84 g/mol, XLogP of 7.99, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-(6-hydroxy-5-methoxy-4-naphthalen-1-yl-1,4-dihydronaphthalen-1-yl)-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one is sourced from PubChem (CID 162925336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).