(4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C32H31NO7 — CID 162927758

About (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 162927758) has the molecular formula C32H31NO7 and a molecular weight of 541.60 g/mol. Its IUPAC name is (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-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: (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 162927758
• Molecular Formula: C32H31NO7
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.21
• IUPAC Name: (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-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)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1cc2cccc4c2n(c1=O)CC4)CC(=O)O3
• InChI: InChI=1S/C32H31NO7/c1-18-7-5-12-22(34)11-4-2-3-8-20-16-25-28(30(36)27(20)32(38)39-18)23(17-26(35)40-25)24-15-21-10-6-9-19-13-14-33(29(19)21)31(24)37/h3,6,8-10,15-16,18,23,36H,2,4-5,7,11-14,17H2,1H3/t18-,23+/m0/s1
• InChIKey: PXAHRZCBDVPHEA-FDDCHVKYSA-N
• XLogP: 5.19
• TPSA: 111.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	5.19
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 (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-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 (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 162927758) is (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-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 (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-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 (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-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)CCCC=Cc2cc3c(c(O)c2C(=O)O1)[C@@H](c1cc2cccc4c2n(c1=O)CC4)CC(=O)O3.

What is the InChIKey of (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

The InChIKey is PXAHRZCBDVPHEA-FDDCHVKYSA-N. The full InChI is InChI=1S/C32H31NO7/c1-18-7-5-12-22(34)11-4-2-3-8-20-16-25-28(30(36)27(20)32(38)39-18)23(17-26(35)40-25)24-15-21-10-6-9-19-13-14-33(29(19)21)31(24)37/h3,6,8-10,15-16,18,23,36H,2,4-5,7,11-14,17H2,1H3/t18-,23+/m0/s1.

What are the key properties of (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

(4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-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 541.60 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,20S)-22-hydroxy-4-methyl-20-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraen-10-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 162927758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).