(4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

C33H33NO7 — CID 131665248

About (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione

(4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (PubChem CID 131665248) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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: (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
• PubChem CID: 131665248
• Molecular Formula: C33H33NO7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.23
• IUPAC Name: (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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)CCCC=Cc2cc3c(c(O)c2C(=O)O1)C(c1cc2cccc4c2n(c1=O)CCC4)CC(=O)O3
• InChI: InChI=1S/C33H33NO7/c1-19-8-5-14-23(35)13-4-2-3-9-21-17-26-29(31(37)28(21)33(39)40-19)24(18-27(36)41-26)25-16-22-11-6-10-20-12-7-15-34(30(20)22)32(25)38/h3,6,9-11,16-17,19,24,37H,2,4-5,7-8,12-15,18H2,1H3/t19-,24?/m0/s1
• InChIKey: STERZSQPCMBDAR-XGLRFROISA-N
• XLogP: 5.58
• TPSA: 111.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.58
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)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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 (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione (CID 131665248) is (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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 (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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 (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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)CCCC=Cc2cc3c(c(O)c2C(=O)O1)C(c1cc2cccc4c2n(c1=O)CCC4)CC(=O)O3.

What is the InChIKey of (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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 STERZSQPCMBDAR-XGLRFROISA-N. The full InChI is InChI=1S/C33H33NO7/c1-19-8-5-14-23(35)13-4-2-3-9-21-17-26-29(31(37)28(21)33(39)40-19)24(18-27(36)41-26)25-16-22-11-6-10-20-12-7-15-34(30(20)22)32(25)38/h3,6,9-11,16-17,19,24,37H,2,4-5,7-8,12-15,18H2,1H3/t19-,24?/m0/s1.

What are the key properties of (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione?

(4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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 555.63 g/mol, XLogP of 5.58, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-22-hydroxy-4-methyl-20-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-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 131665248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).