S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate

C30H44N4O5S3 — CID 118516307

About S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate

S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate (PubChem CID 118516307) has the molecular formula C30H44N4O5S3 and a molecular weight of 636.91 g/mol. Its IUPAC name is S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate.

Molecular Properties

• Compound Name: S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate
• PubChem CID: 118516307
• Molecular Formula: C30H44N4O5S3
• Molecular Weight: 636.91 g/mol
• Exact Mass: 636.25
• IUPAC Name: S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate
• SMILES: CCCCCCCC(=O)SCCC/C=C/C1CC(=O)NCc2nc(cs2)C2=NC(C)(CS2)C(=O)NC(C(C)C)C(=O)O1
• InChI: InChI=1S/C30H44N4O5S3/c1-5-6-7-8-11-14-25(36)40-15-12-9-10-13-21-16-23(35)31-17-24-32-22(18-41-24)27-34-30(4,19-42-27)29(38)33-26(20(2)3)28(37)39-21/h10,13,18,20-21,26H,5-9,11-12,14-17,19H2,1-4H3,(H,31,35)(H,33,38)/b13-10+
• InChIKey: FFLALXIQZRZNMI-JLHYYAGUSA-N
• XLogP: 5.42
• TPSA: 126.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.91
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate?

The IUPAC name of S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate (CID 118516307) is S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate.

What is the SMILES notation for S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate?

The canonical SMILES for S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate is CCCCCCCC(=O)SCCC/C=C/C1CC(=O)NCc2nc(cs2)C2=NC(C)(CS2)C(=O)NC(C(C)C)C(=O)O1.

What is the InChIKey of S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate?

The InChIKey is FFLALXIQZRZNMI-JLHYYAGUSA-N. The full InChI is InChI=1S/C30H44N4O5S3/c1-5-6-7-8-11-14-25(36)40-15-12-9-10-13-21-16-23(35)31-17-24-32-22(18-41-24)27-34-30(4,19-42-27)29(38)33-26(20(2)3)28(37)39-21/h10,13,18,20-21,26H,5-9,11-12,14-17,19H2,1-4H3,(H,31,35)(H,33,38)/b13-10+.

What are the key properties of S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate?

S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate has a molecular weight of 636.91 g/mol, XLogP of 5.42, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-5-(5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl)pent-4-enyl] octanethioate is sourced from PubChem (CID 118516307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).