(4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C33H35NO8 — CID 96544289

About (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 96544289) has the molecular formula C33H35NO8 and a molecular weight of 573.64 g/mol. Its IUPAC name is (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione.

Molecular Properties

• Compound Name: (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 96544289
• Molecular Formula: C33H35NO8
• Molecular Weight: 573.64 g/mol
• Exact Mass: 573.24
• IUPAC Name: (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• SMILES: COc1ccc2cc([C@H]3CC(=O)Oc4cc5c(c(OC)c43)C(=O)O[C@@H](C)CCCC(=O)CCCC=C5)c(=O)n(C)c2c1
• InChI: InChI=1S/C33H35NO8/c1-19-9-8-12-22(35)11-7-5-6-10-21-16-27-30(31(40-4)29(21)33(38)41-19)24(18-28(36)42-27)25-15-20-13-14-23(39-3)17-26(20)34(2)32(25)37/h6,10,13-17,19,24H,5,7-9,11-12,18H2,1-4H3/t19-,24+/m0/s1
• InChIKey: DUCVBOCIKGCNTD-YADARESESA-N
• XLogP: 5.48
• TPSA: 110.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.64
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The IUPAC name of (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 96544289) is (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-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 (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The canonical SMILES for (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione is COc1ccc2cc([C@H]3CC(=O)Oc4cc5c(c(OC)c43)C(=O)O[C@@H](C)CCCC(=O)CCCC=C5)c(=O)n(C)c2c1.

What is the InChIKey of (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The InChIKey is DUCVBOCIKGCNTD-YADARESESA-N. The full InChI is InChI=1S/C33H35NO8/c1-19-9-8-12-22(35)11-7-5-6-10-21-16-27-30(31(40-4)29(21)33(38)41-19)24(18-28(36)42-27)25-15-20-13-14-23(39-3)17-26(20)34(2)32(25)37/h6,10,13-17,19,24H,5,7-9,11-12,18H2,1-4H3/t19-,24+/m0/s1.

What are the key properties of (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

(4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-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 573.64 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-22-methoxy-20-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-4-methyl-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 96544289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).