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

C54H72F2N8O11S2 — CID 161271976

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

(4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;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] octanethioate (PubChem CID 161271976) has the molecular formula C54H72F2N8O11S2 and a molecular weight of 1111.34 g/mol. Its IUPAC name is (4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;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] octanethioate.

Molecular Properties

• Compound Name: (4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;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] octanethioate
• PubChem CID: 161271976
• Molecular Formula: C54H72F2N8O11S2
• Molecular Weight: 1111.34 g/mol
• Exact Mass: 1110.47
• IUPAC Name: (4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;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] octanethioate
• SMILES: C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O.C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
• InChI: InChI=1S/C31H43FN4O6S.C23H29FN4O5S/c1-5-7-8-9-10-14-27(38)43-15-12-11-13-23-18-26(37)33-19-22-16-21(32)17-25(34-22)30(40)35-24(6-2)29(39)36-28(20(3)4)31(41)42-23;1-4-17-21(30)28-20(13(2)3)23(32)33-16(7-5-6-8-34)11-19(29)25-12-15-9-14(24)10-18(26-15)22(31)27-17/h6,11,13,16-17,20,23,28H,5,7-10,12,14-15,18-19H2,1-4H3,(H,33,37)(H,35,40)(H,36,39);4-5,7,9-10,13,16,20,34H,6,8,11-12H2,1-3H3,(H,25,29)(H,27,31)(H,28,30)/b13-11+,24-6-;7-5+,17-4-/t23-,28+;16-,20+/m11/s1
• InChIKey: VDYCGCURKZIFKJ-KUUKXIERSA-N
• XLogP: 6.30
• TPSA: 270.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1111.34
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;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] octanethioate (CID 161271976) is (4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;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] octanethioate.

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

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

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

The InChIKey is VDYCGCURKZIFKJ-KUUKXIERSA-N. The full InChI is InChI=1S/C31H43FN4O6S.C23H29FN4O5S/c1-5-7-8-9-10-14-27(38)43-15-12-11-13-23-18-26(37)33-19-22-16-21(32)17-25(34-22)30(40)35-24(6-2)29(39)36-28(20(3)4)31(41)42-23;1-4-17-21(30)28-20(13(2)3)23(32)33-16(7-5-6-8-34)11-19(29)25-12-15-9-14(24)10-18(26-15)22(31)27-17/h6,11,13,16-17,20,23,28H,5,7-10,12,14-15,18-19H2,1-4H3,(H,33,37)(H,35,40)(H,36,39);4-5,7,9-10,13,16,20,34H,6,8,11-12H2,1-3H3,(H,25,29)(H,27,31)(H,28,30)/b13-11+,24-6-;7-5+,17-4-/t23-,28+;16-,20+/m11/s1.

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

(4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;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] octanethioate has a molecular weight of 1111.34 g/mol, XLogP of 6.30, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;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] octanethioate is sourced from PubChem (CID 161271976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).