S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate

C29H42N4O6S2 — CID 123925703

About S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate

S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate (PubChem CID 123925703) has the molecular formula C29H42N4O6S2 and a molecular weight of 606.81 g/mol. Its IUPAC name is S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate.

Molecular Properties

• Compound Name: S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate
• PubChem CID: 123925703
• Molecular Formula: C29H42N4O6S2
• Molecular Weight: 606.81 g/mol
• Exact Mass: 606.25
• IUPAC Name: S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate
• SMILES: CCCCCCCC(=O)SCCC=C[C@@H]1CC(=O)NCc2nc(cs2)C(=O)NC2(CC2)C(=O)N[C@@H](C(C)C)C(=O)O1
• InChI: InChI=1S/C29H42N4O6S2/c1-4-5-6-7-8-12-24(35)40-15-10-9-11-20-16-22(34)30-17-23-31-21(18-41-23)26(36)33-29(13-14-29)28(38)32-25(19(2)3)27(37)39-20/h9,11,18-20,25H,4-8,10,12-17H2,1-3H3,(H,30,34)(H,32,38)(H,33,36)/t20-,25+/m1/s1
• InChIKey: GWZPTHGOVDPSIZ-NLFFAJNJSA-N
• XLogP: 4.04
• TPSA: 143.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.81
LogP ≤ 5	4.04
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-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate?

The IUPAC name of S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate (CID 123925703) is S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate.

What is the SMILES notation for S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate?

The canonical SMILES for S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate is CCCCCCCC(=O)SCCC=C[C@@H]1CC(=O)NCc2nc(cs2)C(=O)NC2(CC2)C(=O)N[C@@H](C(C)C)C(=O)O1.

What is the InChIKey of S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate?

The InChIKey is GWZPTHGOVDPSIZ-NLFFAJNJSA-N. The full InChI is InChI=1S/C29H42N4O6S2/c1-4-5-6-7-8-12-24(35)40-15-10-9-11-20-16-22(34)30-17-23-31-21(18-41-23)26(36)33-29(13-14-29)28(38)32-25(19(2)3)27(37)39-20/h9,11,18-20,25H,4-8,10,12-17H2,1-3H3,(H,30,34)(H,32,38)(H,33,36)/t20-,25+/m1/s1.

What are the key properties of S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate?

S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate has a molecular weight of 606.81 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate is sourced from PubChem (CID 123925703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).