1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione

C34H37NO10 — CID 162791930

About 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione

1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione (PubChem CID 162791930) has the molecular formula C34H37NO10 and a molecular weight of 619.67 g/mol. Its IUPAC name is 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione
• PubChem CID: 162791930
• Molecular Formula: C34H37NO10
• Molecular Weight: 619.67 g/mol
• Exact Mass: 619.24
• IUPAC Name: 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione
• SMILES: COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(O)c(C(=O)CCC(=O)c3cc[nH]c3CCc3ccccc3)c(C)cc2c1
• InChI: InChI=1S/C34H37NO10/c1-18-14-20-15-21(43-2)16-26(44-34-33(42)32(41)30(39)27(17-36)45-34)29(20)31(40)28(18)25(38)11-10-24(37)22-12-13-35-23(22)9-8-19-6-4-3-5-7-19/h3-7,12-16,27,30,32-36,39-42H,8-11,17H2,1-2H3
• InChIKey: MVSBBICYKUJMFA-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 178.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.67
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione?

The IUPAC name of 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione (CID 162791930) is 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione.

What is the SMILES notation for 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione?

The canonical SMILES for 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione is COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(O)c(C(=O)CCC(=O)c3cc[nH]c3CCc3ccccc3)c(C)cc2c1.

What is the InChIKey of 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione?

The InChIKey is MVSBBICYKUJMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO10/c1-18-14-20-15-21(43-2)16-26(44-34-33(42)32(41)30(39)27(17-36)45-34)29(20)31(40)28(18)25(38)11-10-24(37)22-12-13-35-23(22)9-8-19-6-4-3-5-7-19/h3-7,12-16,27,30,32-36,39-42H,8-11,17H2,1-2H3.

What are the key properties of 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione?

1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione has a molecular weight of 619.67 g/mol, XLogP of 3.00, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-hydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-4-[2-(2-phenylethyl)-1H-pyrrol-3-yl]butane-1,4-dione is sourced from PubChem (CID 162791930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).