S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate

C27H40N4O7S — CID 54754627

About S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate

S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate (PubChem CID 54754627) has the molecular formula C27H40N4O7S and a molecular weight of 564.71 g/mol. Its IUPAC name is S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate.

Molecular Properties

• Compound Name: S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate
• PubChem CID: 54754627
• Molecular Formula: C27H40N4O7S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.26
• IUPAC Name: S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate
• SMILES: CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)O1
• InChI: InChI=1S/C27H40N4O7S/c1-5-6-7-8-9-13-23(33)39-14-11-10-12-19-15-21(32)28-16-22-30-20(17-37-22)24(34)31-27(3,4)26(36)29-18(2)25(35)38-19/h10,12,17-19H,5-9,11,13-16H2,1-4H3,(H,28,32)(H,29,36)(H,31,34)/b12-10+/t18-,19+/m0/s1
• InChIKey: NWQYEUMKLJLYRB-GMIBQGTOSA-N
• XLogP: 3.19
• TPSA: 156.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate?

The IUPAC name of S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate (CID 54754627) is S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate.

What is the SMILES notation for S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate?

The canonical SMILES for S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(co2)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)O1.

What is the InChIKey of S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate?

The InChIKey is NWQYEUMKLJLYRB-GMIBQGTOSA-N. The full InChI is InChI=1S/C27H40N4O7S/c1-5-6-7-8-9-13-23(33)39-14-11-10-12-19-15-21(32)28-16-22-30-20(17-37-22)24(34)31-27(3,4)26(36)29-18(2)25(35)38-19/h10,12,17-19H,5-9,11,13-16H2,1-4H3,(H,28,32)(H,29,36)(H,31,34)/b12-10+/t18-,19+/m0/s1.

What are the key properties of S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate?

S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate has a molecular weight of 564.71 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-4-[(7S,10S)-4,4,7-trimethyl-2,5,8,12-tetraoxo-9,16-dioxa-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 54754627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).