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

C135H177F5N20O30S5 — CID 158819910

IUPACethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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
SMILESC/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C)NC1=O.CC
InChIInChI=1S/3C29H39FN4O6S.2C23H27FN4O6S.C2H6/c1-4-6-7-8-9-13-25(36)41-16-11-10-12-21-17-24(35)31-18-20-14-15-22(30)26(33-20)28(38)34-23(5-2)27(37)32-19(3)29(39)40-21;1-4-6-7-8-9-13-26(36)41-16-11-10-12-20-17-25(35)31-18-24-21(30)14-15-23(33-24)28(38)34-22(5-2)27(37)32-19(3)29(39)40-20;1-4-6-7-8-9-13-26(36)41-14-11-10-12-22-17-25(35)31-18-21-15-20(30)16-24(33-21)28(38)34-23(5-2)27(37)32-19(3)29(39)40-22;1-4-18-21(31)26-13(2)23(33)34-16(7-5-6-10-35-14(3)29)11-19(30)25-12-15-8-9-17(24)20(27-15)22(32)28-18;1-4-18-21(31)26-13(2)23(33)34-17(7-5-6-8-35-14(3)29)11-20(30)25-12-16-9-15(24)10-19(27-16)22(32)28-18;1-2/h5,10,12,14-15,19,21H,4,6-9,11,13,16-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);5,10,12,14-15,19-20H,4,6-9,11,13,16-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);5,10,12,15-16,19,22H,4,6-9,11,13-14,17-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);4-5,7-9,13,16H,6,10-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32);4-5,7,9-10,13,17H,6,8,11-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32);1-2H3/b12-10+,23-5-;12-10+,22-5-;12-10+,23-5-;2*7-5+,18-4-;/t19-,21+;19-,20+;19-,22+;13-,16+;13-,17+;/m00000./s1
InChIKeyIVSSYLZJMGZEJL-UTOWQWGMSA-N
MW2815.34 g/mol
LogP15.63
Rot. Bonds38

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

ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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 (PubChem CID 158819910) has the molecular formula C135H177F5N20O30S5 and a molecular weight of 2815.34 g/mol. Its IUPAC name is ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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.

Molecular Properties

Compound Nameethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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
PubChem CID158819910
Molecular FormulaC135H177F5N20O30S5
Molecular Weight2815.34 g/mol
Exact Mass2813.15
IUPAC Nameethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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
SMILESC/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C)NC1=O.CC
InChIInChI=1S/3C29H39FN4O6S.2C23H27FN4O6S.C2H6/c1-4-6-7-8-9-13-25(36)41-16-11-10-12-21-17-24(35)31-18-20-14-15-22(30)26(33-20)28(38)34-23(5-2)27(37)32-19(3)29(39)40-21;1-4-6-7-8-9-13-26(36)41-16-11-10-12-20-17-25(35)31-18-24-21(30)14-15-23(33-24)28(38)34-22(5-2)27(37)32-19(3)29(39)40-20;1-4-6-7-8-9-13-26(36)41-14-11-10-12-22-17-25(35)31-18-21-15-20(30)16-24(33-21)28(38)34-23(5-2)27(37)32-19(3)29(39)40-22;1-4-18-21(31)26-13(2)23(33)34-16(7-5-6-10-35-14(3)29)11-19(30)25-12-15-8-9-17(24)20(27-15)22(32)28-18;1-4-18-21(31)26-13(2)23(33)34-17(7-5-6-8-35-14(3)29)11-20(30)25-12-16-9-15(24)10-19(27-16)22(32)28-18;1-2/h5,10,12,14-15,19,21H,4,6-9,11,13,16-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);5,10,12,14-15,19-20H,4,6-9,11,13,16-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);5,10,12,15-16,19,22H,4,6-9,11,13-14,17-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);4-5,7-9,13,16H,6,10-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32);4-5,7,9-10,13,17H,6,8,11-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32);1-2H3/b12-10+,23-5-;12-10+,22-5-;12-10+,23-5-;2*7-5+,18-4-;/t19-,21+;19-,20+;19-,22+;13-,16+;13-,17+;/m00000./s1
InChIKeyIVSSYLZJMGZEJL-UTOWQWGMSA-N
XLogP15.63
TPSA717.80 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds38
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002815.34
LogP ≤ 515.63
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

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
(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
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] butanethioate
CID 73387268
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,18,19-pentazabicyclo[13.3.1]nonadeca-1(18),15(19),16-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-3,6,13,18,19-pentazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate;bis(S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,18,19-pentazabicyclo[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] ethanethioate
CID 162064434
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-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] ethanethioate
CID 122576965
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-(naphthalen-1-ylmethyl)-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] ethanethioate
CID 122576964
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-methylsulfanyl-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] ethanethioate
CID 73387483
(4Z,7S,10S)-4-ethylidene-17-fluoro-7-[(4-hydroxyphenyl)methyl]-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;(4Z,7S,10S)-4-ethylidene-18-fluoro-7-[(4-hydroxyphenyl)methyl]-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;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-(naphthalen-1-ylmethyl)-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-17-fluoro-7-(naphthalen-1-ylmethyl)-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;(4Z,7S,10S)-4-ethylidene-7-[(4-hydroxyphenyl)methyl]-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
CID 160644200
S-[(E)-4-[(4Z,7S,10S)-7-ethyl-4-ethylidene-18-fluoro-5-hydroxy-2,8,12-trioxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 144797970
S-[(E)-4-[(7S,10S)-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-4-propan-2-ylidene-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 73387453
S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate
CID 123981531
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-8-hydroxy-2,5,12-trioxo-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] ethanethioate
CID 144798015

Frequently Asked Questions

What is the IUPAC name of ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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?
The IUPAC name of ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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 (CID 158819910) is ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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.
What is the SMILES notation for ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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?
The canonical SMILES for ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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 is C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2cc(F)cc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C)NC1=O.C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C)NC1=O.CC.
What is the InChIKey of ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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?
The InChIKey is IVSSYLZJMGZEJL-UTOWQWGMSA-N. The full InChI is InChI=1S/3C29H39FN4O6S.2C23H27FN4O6S.C2H6/c1-4-6-7-8-9-13-25(36)41-16-11-10-12-21-17-24(35)31-18-20-14-15-22(30)26(33-20)28(38)34-23(5-2)27(37)32-19(3)29(39)40-21;1-4-6-7-8-9-13-26(36)41-16-11-10-12-20-17-25(35)31-18-24-21(30)14-15-23(33-24)28(38)34-22(5-2)27(37)32-19(3)29(39)40-20;1-4-6-7-8-9-13-26(36)41-14-11-10-12-22-17-25(35)31-18-21-15-20(30)16-24(33-21)28(38)34-23(5-2)27(37)32-19(3)29(39)40-22;1-4-18-21(31)26-13(2)23(33)34-16(7-5-6-10-35-14(3)29)11-19(30)25-12-15-8-9-17(24)20(27-15)22(32)28-18;1-4-18-21(31)26-13(2)23(33)34-17(7-5-6-8-35-14(3)29)11-20(30)25-12-16-9-15(24)10-19(27-16)22(32)28-18;1-2/h5,10,12,14-15,19,21H,4,6-9,11,13,16-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);5,10,12,14-15,19-20H,4,6-9,11,13,16-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);5,10,12,15-16,19,22H,4,6-9,11,13-14,17-18H2,1-3H3,(H,31,35)(H,32,37)(H,34,38);4-5,7-9,13,16H,6,10-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32);4-5,7,9-10,13,17H,6,8,11-12H2,1-3H3,(H,25,30)(H,26,31)(H,28,32);1-2H3/b12-10+,23-5-;12-10+,22-5-;12-10+,23-5-;2*7-5+,18-4-;/t19-,21+;19-,20+;19-,22+;13-,16+;13-,17+;/m00000./s1.
What are the key properties of ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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?
ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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 has a molecular weight of 2815.34 g/mol, XLogP of 15.63, 38 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-18-fluoro-7-methyl-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] ethanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-16-fluoro-7-methyl-2,5,8,12-tetraoxo-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-trien-10-yl]but-3-enyl] octanethioate;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-7-methyl-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-18-fluoro-7-methyl-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 is sourced from PubChem (CID 158819910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).