(4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C31H31NO7 — CID 96544280

About (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544280) has the molecular formula C31H31NO7 and a molecular weight of 529.59 g/mol. Its IUPAC name is (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

• Compound Name: (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544280
• Molecular Formula: C31H31NO7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.21
• IUPAC Name: (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1cc2ccccc2n(C)c1=O)CC(=O)O3
• InChI: InChI=1S/C31H31NO7/c1-18-9-8-13-21(33)12-5-3-4-11-20-16-25-28(29(35)27(20)31(37)38-18)22(17-26(34)39-25)23-15-19-10-6-7-14-24(19)32(2)30(23)36/h4,6-7,10-11,14-16,18,22,35H,3,5,8-9,12-13,17H2,1-2H3/b11-4+/t18-,22-/m1/s1
• InChIKey: FTVNIFJUUJWBRF-UUZZHQQOSA-N
• XLogP: 5.17
• TPSA: 111.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The IUPAC name of (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544280) is (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

What is the SMILES notation for (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The canonical SMILES for (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is C[C@@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@@H](c1cc2ccccc2n(C)c1=O)CC(=O)O3.

What is the InChIKey of (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The InChIKey is FTVNIFJUUJWBRF-UUZZHQQOSA-N. The full InChI is InChI=1S/C31H31NO7/c1-18-9-8-13-21(33)12-5-3-4-11-20-16-25-28(29(35)27(20)31(37)38-18)22(17-26(34)39-25)23-15-19-10-6-7-14-24(19)32(2)30(23)36/h4,6-7,10-11,14-16,18,22,35H,3,5,8-9,12-13,17H2,1-2H3/b11-4+/t18-,22-/m1/s1.

What are the key properties of (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

(4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione has a molecular weight of 529.59 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,12E,20S)-22-hydroxy-4-methyl-20-(1-methyl-2-oxoquinolin-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is sourced from PubChem (CID 96544280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).