S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate

C31H44N4O5S2 — CID 122181880

IUPACS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C31H44N4O5S2/c1-5-6-7-8-9-16-26(37)41-17-11-10-14-23-18-25(36)32-19-22-13-12-15-24(33-22)28-35-31(4,20-42-28)30(39)34-27(21(2)3)29(38)40-23/h10,12-15,21,23,27H,5-9,11,16-20H2,1-4H3,(H,32,36)(H,34,39)/b14-10+/t23-,27+,31+/m1/s1
InChIKeyMYIDUKTYJBIPIN-RKLUHIBISA-N
MW616.85 g/mol
LogP4.97
Rot. Bonds11

About S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate

S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate (PubChem CID 122181880) has the molecular formula C31H44N4O5S2 and a molecular weight of 616.85 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate
PubChem CID122181880
Molecular FormulaC31H44N4O5S2
Molecular Weight616.85 g/mol
Exact Mass616.28
IUPAC NameS-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C31H44N4O5S2/c1-5-6-7-8-9-16-26(37)41-17-11-10-14-23-18-25(36)32-19-22-13-12-15-24(33-22)28-35-31(4,20-42-28)30(39)34-27(21(2)3)29(38)40-23/h10,12-15,21,23,27H,5-9,11,16-20H2,1-4H3,(H,32,36)(H,34,39)/b14-10+/t23-,27+,31+/m1/s1
InChIKeyMYIDUKTYJBIPIN-RKLUHIBISA-N
XLogP4.97
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.85
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-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-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate?
The IUPAC name of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate (CID 122181880) is S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-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-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate?
The canonical SMILES for S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate?
The InChIKey is MYIDUKTYJBIPIN-RKLUHIBISA-N. The full InChI is InChI=1S/C31H44N4O5S2/c1-5-6-7-8-9-16-26(37)41-17-11-10-14-23-18-25(36)32-19-22-13-12-15-24(33-22)28-35-31(4,20-42-28)30(39)34-27(21(2)3)29(38)40-23/h10,12-15,21,23,27H,5-9,11,16-20H2,1-4H3,(H,32,36)(H,34,39)/b14-10+/t23-,27+,31+/m1/s1.
What are the key properties of S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate?
S-[(E)-4-[(5R,8S,11S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate has a molecular weight of 616.85 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 9 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-propan-2-yl-10-oxa-3-thia-7,14,20,21-tetrazatricyclo[14.3.1.12,5]henicosa-1(19),2(21),16(20),17-tetraen-11-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 122181880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).