6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one

C47H46NO7- — CID 162791363

About 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one

6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one (PubChem CID 162791363) has the molecular formula C47H46NO7- and a molecular weight of 736.89 g/mol. Its IUPAC name is 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one.

Molecular Properties

• Compound Name: 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
• PubChem CID: 162791363
• Molecular Formula: C47H46NO7-
• Molecular Weight: 736.89 g/mol
• Exact Mass: 736.33
• IUPAC Name: 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one
• SMILES: CCc1ccc2ccccc2c1C1C=CC(C(Cc2cc[n-]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)c2ccc(O)c(OC)c21
• InChI: InChI=1S/C47H46NO7/c1-4-30-13-14-31-8-5-6-11-34(31)45(30)37-16-15-35(36-17-19-41(51)47(55-3)46(36)37)39(23-29-20-21-48-27-29)43(53)26-42(52)38(32-9-7-10-33(49)25-32)22-28-12-18-40(50)44(24-28)54-2/h5-21,24-25,27,35,37-39,43,49-51,53H,4,22-23,26H2,1-3H3/q-1
• InChIKey: FJWVZKTVNPIDIK-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 130.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.89
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one?

The IUPAC name of 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one (CID 162791363) is 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one.

What is the SMILES notation for 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one?

The canonical SMILES for 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one is CCc1ccc2ccccc2c1C1C=CC(C(Cc2cc[n-]c2)C(O)CC(=O)C(Cc2ccc(O)c(OC)c2)c2cccc(O)c2)c2ccc(O)c(OC)c21.

What is the InChIKey of 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one?

The InChIKey is FJWVZKTVNPIDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46NO7/c1-4-30-13-14-31-8-5-6-11-34(31)45(30)37-16-15-35(36-17-19-41(51)47(55-3)46(36)37)39(23-29-20-21-48-27-29)43(53)26-42(52)38(32-9-7-10-33(49)25-32)22-28-12-18-40(50)44(24-28)54-2/h5-21,24-25,27,35,37-39,43,49-51,53H,4,22-23,26H2,1-3H3/q-1.

What are the key properties of 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one?

6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one has a molecular weight of 736.89 g/mol, XLogP of 8.48, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2-ethylnaphthalen-1-yl)-6-hydroxy-5-methoxy-1,4-dihydronaphthalen-1-yl]-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-2-(3-hydroxyphenyl)-7-pyrrol-1-id-3-ylheptan-3-one is sourced from PubChem (CID 162791363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).