(16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone

C37H56N6O9 — CID 131918037

About (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone

(16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone (PubChem CID 131918037) has the molecular formula C37H56N6O9 and a molecular weight of 728.89 g/mol. Its IUPAC name is (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone.

Molecular Properties

• Compound Name: (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone
• PubChem CID: 131918037
• Molecular Formula: C37H56N6O9
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.41
• IUPAC Name: (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone
• SMILES: COc1cc2ccc1OCC(=O)NCCCN(C(=O)c1cc(CC(C)C)on1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2
• InChI: InChI=1S/C37H56N6O9/c1-23(2)18-27-21-29(42-52-27)37(49)43-16-8-7-14-39-36(48)34(25(5)44)41-35(47)28(19-24(3)4)40-32(45)13-11-26-10-12-30(31(20-26)50-6)51-22-33(46)38-15-9-17-43/h10,12,20-21,23-25,28,34,44H,7-9,11,13-19,22H2,1-6H3,(H,38,46)(H,39,48)(H,40,45)(H,41,47)/t25-,28-,34+/m1/s1
• InChIKey: YHZYULXFXIZQKF-MCKSPXCPSA-N
• XLogP: 2.15
• TPSA: 201.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone?

The IUPAC name of (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone (CID 131918037) is (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone.

What is the SMILES notation for (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone?

The canonical SMILES for (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone is COc1cc2ccc1OCC(=O)NCCCN(C(=O)c1cc(CC(C)C)on1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2.

What is the InChIKey of (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone?

The InChIKey is YHZYULXFXIZQKF-MCKSPXCPSA-N. The full InChI is InChI=1S/C37H56N6O9/c1-23(2)18-27-21-29(42-52-27)37(49)43-16-8-7-14-39-36(48)34(25(5)44)41-35(47)28(19-24(3)4)40-32(45)13-11-26-10-12-30(31(20-26)50-6)51-22-33(46)38-15-9-17-43/h10,12,20-21,23-25,28,34,44H,7-9,11,13-19,22H2,1-6H3,(H,38,46)(H,39,48)(H,40,45)(H,41,47)/t25-,28-,34+/m1/s1.

What are the key properties of (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone?

(16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone has a molecular weight of 728.89 g/mol, XLogP of 2.15, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-[5-(2-methylpropyl)-1,2-oxazole-3-carbonyl]-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone is sourced from PubChem (CID 131918037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).