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

C47H51N2O6+ — CID 163064611

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

1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one (PubChem CID 163064611) has the molecular formula C47H51N2O6+ and a molecular weight of 739.93 g/mol. Its IUPAC name is 1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one.

Molecular Properties

• Compound Name: 1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
• PubChem CID: 163064611
• Molecular Formula: C47H51N2O6+
• Molecular Weight: 739.93 g/mol
• Exact Mass: 739.37
• IUPAC Name: 1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one
• SMILES: COc1c(O)ccc(CC(Cc2cc[nH]c2)C(O)CC(=O)C(CC2=C[CH+]N=C2)Cc2ccc(O)c(OC3CCCCC3)c2)c1Cc1cccc2ccccc12
• InChI: InChI=1S/C47H50N2O6/c1-54-47-41(27-35-10-7-9-34-8-5-6-13-40(34)35)36(15-17-43(47)51)26-38(24-33-19-21-49-30-33)45(53)28-44(52)37(23-32-18-20-48-29-32)22-31-14-16-42(50)46(25-31)55-39-11-3-2-4-12-39/h5-10,13-21,25,29-30,37-39,45,49,53H,2-4,11-12,22-24,26-28H2,1H3,(H-,50,51)/p+1
• InChIKey: IPLFLRKDHAEBGE-UHFFFAOYSA-O
• XLogP: 9.03
• TPSA: 124.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.93
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one (CID 163064611) is 1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one.

What is the SMILES notation for 1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one?

The canonical SMILES for 1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one is COc1c(O)ccc(CC(Cc2cc[nH]c2)C(O)CC(=O)C(CC2=C[CH+]N=C2)Cc2ccc(O)c(OC3CCCCC3)c2)c1Cc1cccc2ccccc12.

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

The InChIKey is IPLFLRKDHAEBGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H50N2O6/c1-54-47-41(27-35-10-7-9-34-8-5-6-13-40(34)35)36(15-17-43(47)51)26-38(24-33-19-21-49-30-33)45(53)28-44(52)37(23-32-18-20-48-29-32)22-31-14-16-42(50)46(25-31)55-39-11-3-2-4-12-39/h5-10,13-21,25,29-30,37-39,45,49,53H,2-4,11-12,22-24,26-28H2,1H3,(H-,50,51)/p+1.

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

1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one has a molecular weight of 739.93 g/mol, XLogP of 9.03, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyclohexyloxy-4-hydroxyphenyl)-5-hydroxy-6-[[4-hydroxy-3-methoxy-2-(naphthalen-1-ylmethyl)phenyl]methyl]-7-(1H-pyrrol-3-yl)-2-(2H-pyrrol-2-ylium-4-ylmethyl)heptan-3-one is sourced from PubChem (CID 163064611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).