S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate

C127H159F5N20O30S5 — CID 159326284

About S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate

S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate (PubChem CID 159326284) has the molecular formula C127H159F5N20O30S5 and a molecular weight of 2701.10 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate.

Molecular Properties

• Compound Name: S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate
• PubChem CID: 159326284
• Molecular Formula: C127H159F5N20O30S5
• Molecular Weight: 2701.10 g/mol
• Exact Mass: 2699.01
• IUPAC Name: S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate
• SMILES: C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC=O)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC=O)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](CC)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC=O)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C30H41FN4O6S.C25H31FN4O6S.3C24H29FN4O6S/c1-4-7-8-9-10-14-26(37)42-17-12-11-13-21-18-25(36)32-19-20-15-16-22(31)27(33-20)29(39)34-23(5-2)28(38)35-24(6-3)30(40)41-21;1-5-18-23(33)30-22(14(2)3)25(35)36-16(8-6-7-11-37-15(4)31)12-21(32)27-13-20-17(26)9-10-19(28-20)24(34)29-18;1-4-18-22(32)29-20(14(2)3)24(34)35-16(7-5-6-10-36-13-30)11-19(31)26-12-15-8-9-17(25)21(27-15)23(33)28-18;1-4-17-22(32)29-21(14(2)3)24(34)35-15(7-5-6-10-36-13-30)11-20(31)26-12-19-16(25)8-9-18(27-19)23(33)28-17;1-4-18-22(32)29-21(14(2)3)24(34)35-17(7-5-6-8-36-13-30)11-20(31)26-12-16-9-15(25)10-19(27-16)23(33)28-18/h5,11,13,15-16,21,24H,4,6-10,12,14,17-19H2,1-3H3,(H,32,36)(H,34,39)(H,35,38);5-6,8-10,14,16,22H,7,11-13H2,1-4H3,(H,27,32)(H,29,34)(H,30,33);4-5,7-9,13-14,16,20H,6,10-12H2,1-3H3,(H,26,31)(H,28,33)(H,29,32);4-5,7-9,13-15,21H,6,10-12H2,1-3H3,(H,26,31)(H,28,33)(H,29,32);4-5,7,9-10,13-14,17,21H,6,8,11-12H2,1-3H3,(H,26,31)(H,28,33)(H,29,32)/b13-11+,23-5-;8-6+,18-5-;7-5+,18-4-;7-5+,17-4-;7-5+,18-4-/t21-,24+;16-,22+;16-,20+;15-,21+;17-,21+/m11111/s1
• InChIKey: LEKDKBXERNVKJI-SXHCUKTJSA-N
• XLogP: 11.79
• TPSA: 717.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 40
• Rotatable Bonds: 34
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2701.10
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate?

The IUPAC name of S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate (CID 159326284) is S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate.

What is the SMILES notation for S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate?

The canonical SMILES for S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate is C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC=O)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC=O)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](CC)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC=O)OC(=O)[C@H](C(C)C)NC1=O.

What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate?

The InChIKey is LEKDKBXERNVKJI-SXHCUKTJSA-N. The full InChI is InChI=1S/C30H41FN4O6S.C25H31FN4O6S.3C24H29FN4O6S/c1-4-7-8-9-10-14-26(37)42-17-12-11-13-21-18-25(36)32-19-20-15-16-22(31)27(33-20)29(39)34-23(5-2)28(38)35-24(6-3)30(40)41-21;1-5-18-23(33)30-22(14(2)3)25(35)36-16(8-6-7-11-37-15(4)31)12-21(32)27-13-20-17(26)9-10-19(28-20)24(34)29-18;1-4-18-22(32)29-20(14(2)3)24(34)35-16(7-5-6-10-36-13-30)11-19(31)26-12-15-8-9-17(25)21(27-15)23(33)28-18;1-4-17-22(32)29-21(14(2)3)24(34)35-15(7-5-6-10-36-13-30)11-20(31)26-12-19-16(25)8-9-18(27-19)23(33)28-17;1-4-18-22(32)29-21(14(2)3)24(34)35-17(7-5-6-8-36-13-30)11-20(31)26-12-16-9-15(25)10-19(27-16)23(33)28-18/h5,11,13,15-16,21,24H,4,6-10,12,14,17-19H2,1-3H3,(H,32,36)(H,34,39)(H,35,38);5-6,8-10,14,16,22H,7,11-13H2,1-4H3,(H,27,32)(H,29,34)(H,30,33);4-5,7-9,13-14,16,20H,6,10-12H2,1-3H3,(H,26,31)(H,28,33)(H,29,32);4-5,7-9,13-15,21H,6,10-12H2,1-3H3,(H,26,31)(H,28,33)(H,29,32);4-5,7,9-10,13-14,17,21H,6,8,11-12H2,1-3H3,(H,26,31)(H,28,33)(H,29,32)/b13-11+,23-5-;8-6+,18-5-;7-5+,18-4-;7-5+,17-4-;7-5+,18-4-/t21-,24+;16-,22+;16-,20+;15-,21+;17-,21+/m11111/s1.

What are the key properties of S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate?

S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate has a molecular weight of 2701.10 g/mol, XLogP of 11.79, 34 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] methanethioate is sourced from PubChem (CID 159326284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).