S-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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

C37H44N4O5S3 — CID 118713443

IUPACS-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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](Cc2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C37H44N4O5S3/c1-3-4-5-6-7-18-33(43)47-19-11-10-16-27-21-31(42)38-22-32-39-30(23-48-32)34-41-37(2,24-49-34)36(45)40-29(35(44)46-27)20-26-15-12-14-25-13-8-9-17-28(25)26/h8-10,12-17,23,27,29H,3-7,11,18-22,24H2,1-2H3,(H,38,42)(H,40,45)/b16-10+/t27-,29-,37+/m1/s1
InChIKeyZFVHIQITBVUBIW-OCYYKWRHSA-N
MW720.98 g/mol
LogP6.77
Rot. Bonds12

About S-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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 118713443) has the molecular formula C37H44N4O5S3 and a molecular weight of 720.98 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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 CID118713443
Molecular FormulaC37H44N4O5S3
Molecular Weight720.98 g/mol
Exact Mass720.25
IUPAC NameS-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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](Cc2cccc3ccccc23)C(=O)O1
InChIInChI=1S/C37H44N4O5S3/c1-3-4-5-6-7-18-33(43)47-19-11-10-16-27-21-31(42)38-22-32-39-30(23-48-32)34-41-37(2,24-49-34)36(45)40-29(35(44)46-27)20-26-15-12-14-25-13-8-9-17-28(25)26/h8-10,12-17,23,27,29H,3-7,11,18-22,24H2,1-2H3,(H,38,42)(H,40,45)/b16-10+/t27-,29-,37+/m1/s1
InChIKeyZFVHIQITBVUBIW-OCYYKWRHSA-N
XLogP6.77
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.98
LogP ≤ 56.77
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,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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 118713443) is S-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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](Cc2cccc3ccccc23)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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 ZFVHIQITBVUBIW-OCYYKWRHSA-N. The full InChI is InChI=1S/C37H44N4O5S3/c1-3-4-5-6-7-18-33(43)47-19-11-10-16-27-21-31(42)38-22-32-39-30(23-48-32)34-41-37(2,24-49-34)36(45)40-29(35(44)46-27)20-26-15-12-14-25-13-8-9-17-28(25)26/h8-10,12-17,23,27,29H,3-7,11,18-22,24H2,1-2H3,(H,38,42)(H,40,45)/b16-10+/t27-,29-,37+/m1/s1.
What are the key properties of S-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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 720.98 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(5R,8R,11S)-5-methyl-8-(naphthalen-1-ylmethyl)-6,9,13-trioxo-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 118713443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).