5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one

C42H44N2O6 — CID 163085446

About 5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one

5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one (PubChem CID 163085446) has the molecular formula C42H44N2O6 and a molecular weight of 672.82 g/mol. Its IUPAC name is 5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-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-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one
• PubChem CID: 163085446
• Molecular Formula: C42H44N2O6
• Molecular Weight: 672.82 g/mol
• Exact Mass: 672.32
• IUPAC Name: 5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-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)Cc2ccc(O)c(OC)c2Cc2cccc3ccccc23)ccc1O
• InChI: InChI=1S/C42H44N2O6/c1-49-41-21-27(10-12-37(41)45)18-33(19-28-14-16-43-25-28)39(47)24-40(48)34(20-29-15-17-44-26-29)22-32-11-13-38(46)42(50-2)36(32)23-31-8-5-7-30-6-3-4-9-35(30)31/h3-17,21,25-26,33-34,40,43-46,48H,18-20,22-24H2,1-2H3
• InChIKey: GOKZDQZNUCILOB-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 127.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.82
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-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-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one (CID 163085446) is 5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-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-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-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-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-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)Cc2ccc(O)c(OC)c2Cc2cccc3ccccc23)ccc1O.

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

The InChIKey is GOKZDQZNUCILOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N2O6/c1-49-41-21-27(10-12-37(41)45)18-33(19-28-14-16-43-25-28)39(47)24-40(48)34(20-29-15-17-44-26-29)22-32-11-13-38(46)42(50-2)36(32)23-31-8-5-7-30-6-3-4-9-35(30)31/h3-17,21,25-26,33-34,40,43-46,48H,18-20,22-24H2,1-2H3.

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

5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one has a molecular weight of 672.82 g/mol, XLogP of 7.34, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-1-(4-hydroxy-3-methoxyphenyl)-7-(1H-pyrrol-3-yl)-2-(1H-pyrrol-3-ylmethyl)heptan-3-one is sourced from PubChem (CID 163085446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).