S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate

C22H34N4O7S — CID 23656767

IUPACS-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIInChI=1S/C22H34N4O7S/c1-12(2)19-22(32)23-11-18(29)33-16(8-6-7-9-34-15(5)27)10-17(28)24-13(3)20(30)25-14(4)21(31)26-19/h6,8,12-14,16,19H,7,9-11H2,1-5H3,(H,23,32)(H,24,28)(H,25,30)(H,26,31)/b8-6+/t13-,14-,16-,19-/m1/s1
InChIKeyDSOSPBZVBBLRHS-MGYDIJNBSA-N
MW498.60 g/mol
LogP-0.21
Rot. Bonds5

About S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate

S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate (PubChem CID 23656767) has the molecular formula C22H34N4O7S and a molecular weight of 498.60 g/mol. Its IUPAC name is S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
PubChem CID23656767
Molecular FormulaC22H34N4O7S
Molecular Weight498.60 g/mol
Exact Mass498.21
IUPAC NameS-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate
SMILESCC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1
InChIInChI=1S/C22H34N4O7S/c1-12(2)19-22(32)23-11-18(29)33-16(8-6-7-9-34-15(5)27)10-17(28)24-13(3)20(30)25-14(4)21(31)26-19/h6,8,12-14,16,19H,7,9-11H2,1-5H3,(H,23,32)(H,24,28)(H,25,30)(H,26,31)/b8-6+/t13-,14-,16-,19-/m1/s1
InChIKeyDSOSPBZVBBLRHS-MGYDIJNBSA-N
XLogP-0.21
TPSA159.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate?
The IUPAC name of S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate (CID 23656767) is S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate.
What is the SMILES notation for S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate?
The canonical SMILES for S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate is CC(=O)SCC/C=C/[C@@H]1CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C(C)C)C(=O)NCC(=O)O1.
What is the InChIKey of S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate?
The InChIKey is DSOSPBZVBBLRHS-MGYDIJNBSA-N. The full InChI is InChI=1S/C22H34N4O7S/c1-12(2)19-22(32)23-11-18(29)33-16(8-6-7-9-34-15(5)27)10-17(28)24-13(3)20(30)25-14(4)21(31)26-19/h6,8,12-14,16,19H,7,9-11H2,1-5H3,(H,23,32)(H,24,28)(H,25,30)(H,26,31)/b8-6+/t13-,14-,16-,19-/m1/s1.
What are the key properties of S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate?
S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate has a molecular weight of 498.60 g/mol, XLogP of -0.21, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(6R,9R,12R,16S)-9,12-dimethyl-2,5,8,11,14-pentaoxo-6-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-16-yl]but-3-enyl] ethanethioate is sourced from PubChem (CID 23656767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).