2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide

C29H31NO8 — CID 96544847

About 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide

2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide (PubChem CID 96544847) has the molecular formula C29H31NO8 and a molecular weight of 521.57 g/mol. Its IUPAC name is 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide
• PubChem CID: 96544847
• Molecular Formula: C29H31NO8
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.20
• IUPAC Name: 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide
• SMILES: C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(OCC(N)=O)cc1)CC(=O)O3
• InChI: InChI=1S/C29H31NO8/c1-17-6-5-9-20(31)8-4-2-3-7-19-14-23-27(28(34)26(19)29(35)37-17)22(15-25(33)38-23)18-10-12-21(13-11-18)36-16-24(30)32/h3,7,10-14,17,22,34H,2,4-6,8-9,15-16H2,1H3,(H2,30,32)/b7-3+/t17-,22-/m0/s1
• InChIKey: KBQNUFNFMJFKDJ-LCRIEDMNSA-N
• XLogP: 4.18
• TPSA: 142.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
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 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide?

The IUPAC name of 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide (CID 96544847) is 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide.

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

The canonical SMILES for 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide is C[C@H]1CCCC(=O)CCC/C=C/c2cc3c(c(O)c2C(=O)O1)[C@H](c1ccc(OCC(N)=O)cc1)CC(=O)O3.

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

The InChIKey is KBQNUFNFMJFKDJ-LCRIEDMNSA-N. The full InChI is InChI=1S/C29H31NO8/c1-17-6-5-9-20(31)8-4-2-3-7-19-14-23-27(28(34)26(19)29(35)37-17)22(15-25(33)38-23)18-10-12-21(13-11-18)36-16-24(30)32/h3,7,10-14,17,22,34H,2,4-6,8-9,15-16H2,1H3,(H2,30,32)/b7-3+/t17-,22-/m0/s1.

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

2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide has a molecular weight of 521.57 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4S,12E,20S)-22-hydroxy-4-methyl-2,8,18-trioxo-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraen-20-yl]phenoxy]acetamide is sourced from PubChem (CID 96544847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).