S-[(E)-4-[(5R,8S,11S)-5-ethyl-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

C30H44N4O5S3 — CID 46838751

IUPACS-[(E)-4-[(5R,8S,11S)-5-ethyl-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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](CC)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C30H44N4O5S3/c1-5-7-8-9-10-14-25(36)40-15-12-11-13-21-16-23(35)31-17-24-32-22(18-41-24)27-34-30(6-2,19-42-27)29(38)33-26(20(3)4)28(37)39-21/h11,13,18,20-21,26H,5-10,12,14-17,19H2,1-4H3,(H,31,35)(H,33,38)/b13-11+/t21-,26+,30+/m1/s1
InChIKeyJCEIHOKCTXCFBI-SJQSDZARSA-N
MW636.91 g/mol
LogP5.42
Rot. Bonds12

About S-[(E)-4-[(5R,8S,11S)-5-ethyl-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-ethyl-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 46838751) has the molecular formula C30H44N4O5S3 and a molecular weight of 636.91 g/mol. Its IUPAC name is S-[(E)-4-[(5R,8S,11S)-5-ethyl-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 NameS-[(E)-4-[(5R,8S,11S)-5-ethyl-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 CID46838751
Molecular FormulaC30H44N4O5S3
Molecular Weight636.91 g/mol
Exact Mass636.25
IUPAC NameS-[(E)-4-[(5R,8S,11S)-5-ethyl-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
SMILESCCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](CC)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C30H44N4O5S3/c1-5-7-8-9-10-14-25(36)40-15-12-11-13-21-16-23(35)31-17-24-32-22(18-41-24)27-34-30(6-2,19-42-27)29(38)33-26(20(3)4)28(37)39-21/h11,13,18,20-21,26H,5-10,12,14-17,19H2,1-4H3,(H,31,35)(H,33,38)/b13-11+/t21-,26+,30+/m1/s1
InChIKeyJCEIHOKCTXCFBI-SJQSDZARSA-N
XLogP5.42
TPSA126.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.91
LogP ≤ 55.42
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-ethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(5R,8S,11S)-5-ethyl-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-ethyl-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 46838751) is S-[(E)-4-[(5R,8S,11S)-5-ethyl-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-ethyl-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-ethyl-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@@](CC)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(5R,8S,11S)-5-ethyl-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 JCEIHOKCTXCFBI-SJQSDZARSA-N. The full InChI is InChI=1S/C30H44N4O5S3/c1-5-7-8-9-10-14-25(36)40-15-12-11-13-21-16-23(35)31-17-24-32-22(18-41-24)27-34-30(6-2,19-42-27)29(38)33-26(20(3)4)28(37)39-21/h11,13,18,20-21,26H,5-10,12,14-17,19H2,1-4H3,(H,31,35)(H,33,38)/b13-11+/t21-,26+,30+/m1/s1.
What are the key properties of S-[(E)-4-[(5R,8S,11S)-5-ethyl-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-ethyl-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 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)-4-[(5R,8S,11S)-5-ethyl-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 46838751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).