(16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone

C29H45N5O7 — CID 131889233

About (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone

(16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone (PubChem CID 131889233) has the molecular formula C29H45N5O7 and a molecular weight of 575.71 g/mol. Its IUPAC name is (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone.

Molecular Properties

• Compound Name: (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone
• PubChem CID: 131889233
• Molecular Formula: C29H45N5O7
• Molecular Weight: 575.71 g/mol
• Exact Mass: 575.33
• IUPAC Name: (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone
• SMILES: CC(=O)N1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)Cc2cccc(c2)OCC(=O)NCCC1
• InChI: InChI=1S/C29H45N5O7/c1-19(2)15-24-28(39)33-27(20(3)35)29(40)31-11-5-6-13-34(21(4)36)14-8-12-30-26(38)18-41-23-10-7-9-22(16-23)17-25(37)32-24/h7,9-10,16,19-20,24,27,35H,5-6,8,11-15,17-18H2,1-4H3,(H,30,38)(H,31,40)(H,32,37)(H,33,39)/t20-,24-,27+/m1/s1
• InChIKey: CEFJAWSMFKSQJB-SGGJORCASA-N
• XLogP: 0.27
• TPSA: 166.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The IUPAC name of (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone (CID 131889233) is (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone.

What is the SMILES notation for (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The canonical SMILES for (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone is CC(=O)N1CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)Cc2cccc(c2)OCC(=O)NCCC1.

What is the InChIKey of (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

The InChIKey is CEFJAWSMFKSQJB-SGGJORCASA-N. The full InChI is InChI=1S/C29H45N5O7/c1-19(2)15-24-28(39)33-27(20(3)35)29(40)31-11-5-6-13-34(21(4)36)14-8-12-30-26(38)18-41-23-10-7-9-22(16-23)17-25(37)32-24/h7,9-10,16,19-20,24,27,35H,5-6,8,11-15,17-18H2,1-4H3,(H,30,38)(H,31,40)(H,32,37)(H,33,39)/t20-,24-,27+/m1/s1.

What are the key properties of (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone?

(16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone has a molecular weight of 575.71 g/mol, XLogP of 0.27, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-9-acetyl-16-[(1R)-1-hydroxyethyl]-19-(2-methylpropyl)-2-oxa-5,9,14,17,20-pentazabicyclo[21.3.1]heptacosa-1(26),23(27),24-triene-4,15,18,21-tetrone is sourced from PubChem (CID 131889233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).