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

C34H50N6O8S2 — CID 131947359

About (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-(2-methylsulfanyl-1,3-thiazole-4-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-(2-methylsulfanyl-1,3-thiazole-4-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 131947359) has the molecular formula C34H50N6O8S2 and a molecular weight of 734.94 g/mol. Its IUPAC name is (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-(2-methylsulfanyl-1,3-thiazole-4-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-(2-methylsulfanyl-1,3-thiazole-4-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: 131947359
• Molecular Formula: C34H50N6O8S2
• Molecular Weight: 734.94 g/mol
• Exact Mass: 734.31
• IUPAC Name: (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-(2-methylsulfanyl-1,3-thiazole-4-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)c1csc(SC)n1)CCCCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(C)C)NC(=O)CC2
• InChI: InChI=1S/C34H50N6O8S2/c1-21(2)17-24-31(44)39-30(22(3)41)32(45)36-13-6-7-15-40(33(46)25-20-50-34(38-25)49-5)16-8-14-35-29(43)19-48-26-11-9-23(18-27(26)47-4)10-12-28(42)37-24/h9,11,18,20-22,24,30,41H,6-8,10,12-17,19H2,1-5H3,(H,35,43)(H,36,45)(H,37,42)(H,39,44)/t22-,24-,30+/m1/s1
• InChIKey: QSORBDSDDLXPIU-NETJKIJISA-N
• XLogP: 2.14
• TPSA: 188.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.94
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-(2-methylsulfanyl-1,3-thiazole-4-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-(2-methylsulfanyl-1,3-thiazole-4-carbonyl)-2-oxa-5,9,14,17,20-pentazabicyclo[22.2.2]octacosa-1(26),24,27-triene-4,15,18,21-tetrone (CID 131947359) is (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-(2-methylsulfanyl-1,3-thiazole-4-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-(2-methylsulfanyl-1,3-thiazole-4-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-(2-methylsulfanyl-1,3-thiazole-4-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)c1csc(SC)n1)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-(2-methylsulfanyl-1,3-thiazole-4-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 QSORBDSDDLXPIU-NETJKIJISA-N. The full InChI is InChI=1S/C34H50N6O8S2/c1-21(2)17-24-31(44)39-30(22(3)41)32(45)36-13-6-7-15-40(33(46)25-20-50-34(38-25)49-5)16-8-14-35-29(43)19-48-26-11-9-23(18-27(26)47-4)10-12-28(42)37-24/h9,11,18,20-22,24,30,41H,6-8,10,12-17,19H2,1-5H3,(H,35,43)(H,36,45)(H,37,42)(H,39,44)/t22-,24-,30+/m1/s1.

What are the key properties of (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-(2-methylsulfanyl-1,3-thiazole-4-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-(2-methylsulfanyl-1,3-thiazole-4-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 734.94 g/mol, XLogP of 2.14, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (16S,19R)-16-[(1R)-1-hydroxyethyl]-26-methoxy-19-(2-methylpropyl)-9-(2-methylsulfanyl-1,3-thiazole-4-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 131947359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).