S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate

C35H46N4O5S3 — CID 46838752

About S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate

S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate (PubChem CID 46838752) has the molecular formula C35H46N4O5S3 and a molecular weight of 698.98 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate.

Molecular Properties

• Compound Name: S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate
• PubChem CID: 46838752
• Molecular Formula: C35H46N4O5S3
• Molecular Weight: 698.98 g/mol
• Exact Mass: 698.26
• IUPAC Name: S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate
• SMILES: CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](Cc3ccccc3)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
• InChI: InChI=1S/C35H46N4O5S3/c1-4-5-6-7-11-17-30(41)45-18-13-12-16-26-19-28(40)36-21-29-37-27(22-46-29)32-39-35(23-47-32,20-25-14-9-8-10-15-25)34(43)38-31(24(2)3)33(42)44-26/h8-10,12,14-16,22,24,26,31H,4-7,11,13,17-21,23H2,1-3H3,(H,36,40)(H,38,43)/b16-12+/t26-,31+,35+/m1/s1
• InChIKey: VRSPHWOZMHPVOQ-BWBAVGLMSA-N
• XLogP: 6.26
• TPSA: 126.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.98
LogP ≤ 5	6.26
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)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate?

The IUPAC name of S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate (CID 46838752) is S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate.

What is the SMILES notation for S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate?

The canonical SMILES for S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](Cc3ccccc3)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1.

What is the InChIKey of S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate?

The InChIKey is VRSPHWOZMHPVOQ-BWBAVGLMSA-N. The full InChI is InChI=1S/C35H46N4O5S3/c1-4-5-6-7-11-17-30(41)45-18-13-12-16-26-19-28(40)36-21-29-37-27(22-46-29)32-39-35(23-47-32,20-25-14-9-8-10-15-25)34(43)38-31(24(2)3)33(42)44-26/h8-10,12,14-16,22,24,26,31H,4-7,11,13,17-21,23H2,1-3H3,(H,36,40)(H,38,43)/b16-12+/t26-,31+,35+/m1/s1.

What are the key properties of S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate?

S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate has a molecular weight of 698.98 g/mol, XLogP of 6.26, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-4-[(5R,8S,11S)-5-benzyl-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]but-3-enyl] octanethioate is sourced from PubChem (CID 46838752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).