1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone

C29H29NO10 — CID 46233084

About 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone

1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone (PubChem CID 46233084) has the molecular formula C29H29NO10 and a molecular weight of 551.55 g/mol. Its IUPAC name is 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone
• PubChem CID: 46233084
• Molecular Formula: C29H29NO10
• Molecular Weight: 551.55 g/mol
• Exact Mass: 551.18
• IUPAC Name: 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone
• SMILES: CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccc(N(C)C)cc2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O
• InChI: InChI=1S/C29H29NO10/c1-11(31)17-24(35)18(12(2)32)27(38)22(26(17)37)21(15-7-9-16(10-8-15)30(5)6)23-28(39)19(13(3)33)25(36)20(14(4)34)29(23)40/h7-10,21,35-40H,1-6H3
• InChIKey: WIXLMRRCCRQZKG-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 192.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	551.55
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone?

The IUPAC name of 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone (CID 46233084) is 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone.

What is the SMILES notation for 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone?

The canonical SMILES for 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone is CC(=O)c1c(O)c(C(C)=O)c(O)c(C(c2ccc(N(C)C)cc2)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O.

What is the InChIKey of 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone?

The InChIKey is WIXLMRRCCRQZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO10/c1-11(31)17-24(35)18(12(2)32)27(38)22(26(17)37)21(15-7-9-16(10-8-15)30(5)6)23-28(39)19(13(3)33)25(36)20(14(4)34)29(23)40/h7-10,21,35-40H,1-6H3.

What are the key properties of 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone?

1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone has a molecular weight of 551.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-acetyl-5-[(3,5-diacetyl-2,4,6-trihydroxyphenyl)-[4-(dimethylamino)phenyl]methyl]-2,4,6-trihydroxyphenyl]ethanone is sourced from PubChem (CID 46233084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).