S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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

C32H40N4O5S3 — CID 171353421

IUPACS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](c2ccccc2)C(=O)O1
InChIInChI=1S/C32H40N4O5S3/c1-3-4-5-6-10-16-27(38)42-17-12-11-15-23-18-25(37)33-19-26-34-24(20-43-26)29-36-32(2,21-44-29)31(40)35-28(30(39)41-23)22-13-8-7-9-14-22/h7-9,11,13-15,20,23,28H,3-6,10,12,16-19,21H2,1-2H3,(H,33,37)(H,35,40)/b15-11+/t23-,28+,32+/m1/s1
InChIKeyAWZVUPVFKOSHDJ-FXQCHFEOSA-N
MW656.90 g/mol
LogP5.75
Rot. Bonds11

About S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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-methyl-6,9,13-trioxo-8-phenyl-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 171353421) has the molecular formula C32H40N4O5S3 and a molecular weight of 656.90 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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 NameS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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 CID171353421
Molecular FormulaC32H40N4O5S3
Molecular Weight656.90 g/mol
Exact Mass656.22
IUPAC NameS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](c2ccccc2)C(=O)O1
InChIInChI=1S/C32H40N4O5S3/c1-3-4-5-6-10-16-27(38)42-17-12-11-15-23-18-25(37)33-19-26-34-24(20-43-26)29-36-32(2,21-44-29)31(40)35-28(30(39)41-23)22-13-8-7-9-14-22/h7-9,11,13-15,20,23,28H,3-6,10,12,16-19,21H2,1-2H3,(H,33,37)(H,35,40)/b15-11+/t23-,28+,32+/m1/s1
InChIKeyAWZVUPVFKOSHDJ-FXQCHFEOSA-N
XLogP5.75
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

Analyze S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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-methyl-6,9,13-trioxo-8-phenyl-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 171353421) is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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-methyl-6,9,13-trioxo-8-phenyl-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-methyl-6,9,13-trioxo-8-phenyl-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@@](C)(CS2)C(=O)N[C@@H](c2ccccc2)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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 AWZVUPVFKOSHDJ-FXQCHFEOSA-N. The full InChI is InChI=1S/C32H40N4O5S3/c1-3-4-5-6-10-16-27(38)42-17-12-11-15-23-18-25(37)33-19-26-34-24(20-43-26)29-36-32(2,21-44-29)31(40)35-28(30(39)41-23)22-13-8-7-9-14-22/h7-9,11,13-15,20,23,28H,3-6,10,12,16-19,21H2,1-2H3,(H,33,37)(H,35,40)/b15-11+/t23-,28+,32+/m1/s1.
What are the key properties of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-phenyl-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-methyl-6,9,13-trioxo-8-phenyl-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 656.90 g/mol, XLogP of 5.75, 11 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-methyl-6,9,13-trioxo-8-phenyl-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 171353421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).