S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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

C139H166N20O31S5 — CID 158831046

IUPACS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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
SMILESC/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](CCCCC)NC1=O.C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2cccc3ccccc23)NC1=O.C=C1NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O.CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C(=O)NC(=C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C33H34N4O6S.C29H32N4O7S.C27H36N4O6S.C26H34N4O6S.C24H30N4O6S/c1-3-27-31(40)37-29(18-23-12-8-11-22-10-4-5-15-26(22)23)33(42)43-25(14-6-7-17-44-21(2)38)19-30(39)34-20-24-13-9-16-28(35-24)32(41)36-27;1-3-23-27(37)33-25(15-19-10-12-21(35)13-11-19)29(39)40-22(8-4-5-14-41-18(2)34)16-26(36)30-17-20-7-6-9-24(31-20)28(38)32-23;1-4-6-7-13-23-27(36)37-20(12-8-9-15-38-18(3)32)16-24(33)28-17-19-11-10-14-22(29-19)26(35)30-21(5-2)25(34)31-23;1-15(2)22-25(34)30-23(16(3)4)26(35)36-19(10-6-7-12-37-17(5)31)13-21(32)27-14-18-9-8-11-20(28-18)24(33)29-22;1-14(2)21-24(33)34-18(9-5-6-11-35-16(4)29)12-20(30)25-13-17-8-7-10-19(27-17)23(32)26-15(3)22(31)28-21/h3-6,8-16,25,29H,7,17-20H2,1-2H3,(H,34,39)(H,36,41)(H,37,40);3-4,6-13,22,25,35H,5,14-17H2,1-2H3,(H,30,36)(H,32,38)(H,33,37);5,8,10-12,14,20,23H,4,6-7,9,13,15-17H2,1-3H3,(H,28,33)(H,30,35)(H,31,34);6,8-11,16,19,23H,7,12-14H2,1-5H3,(H,27,32)(H,29,33)(H,30,34);5,7-10,14,18,21H,3,6,11-13H2,1-2,4H3,(H,25,30)(H,26,32)(H,28,31)/b14-6+,27-3-;8-4+,23-3-;12-8+,21-5-;10-6+;9-5+/t25-,29+;22-,25+;20-,23+;19-,23+;18-,21+/m11111/s1
InChIKeyIXAXNJNEMCCGDA-BPUJFPGNSA-N
MW2773.30 g/mol
LogP13.02
Rot. Bonds30

About S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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

S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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 (PubChem CID 158831046) has the molecular formula C139H166N20O31S5 and a molecular weight of 2773.30 g/mol. Its IUPAC name is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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.

Molecular Properties

Compound NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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
PubChem CID158831046
Molecular FormulaC139H166N20O31S5
Molecular Weight2773.30 g/mol
Exact Mass2771.06
IUPAC NameS-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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
SMILESC/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](CCCCC)NC1=O.C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2cccc3ccccc23)NC1=O.C=C1NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O.CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C(=O)NC(=C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C33H34N4O6S.C29H32N4O7S.C27H36N4O6S.C26H34N4O6S.C24H30N4O6S/c1-3-27-31(40)37-29(18-23-12-8-11-22-10-4-5-15-26(22)23)33(42)43-25(14-6-7-17-44-21(2)38)19-30(39)34-20-24-13-9-16-28(35-24)32(41)36-27;1-3-23-27(37)33-25(15-19-10-12-21(35)13-11-19)29(39)40-22(8-4-5-14-41-18(2)34)16-26(36)30-17-20-7-6-9-24(31-20)28(38)32-23;1-4-6-7-13-23-27(36)37-20(12-8-9-15-38-18(3)32)16-24(33)28-17-19-11-10-14-22(29-19)26(35)30-21(5-2)25(34)31-23;1-15(2)22-25(34)30-23(16(3)4)26(35)36-19(10-6-7-12-37-17(5)31)13-21(32)27-14-18-9-8-11-20(28-18)24(33)29-22;1-14(2)21-24(33)34-18(9-5-6-11-35-16(4)29)12-20(30)25-13-17-8-7-10-19(27-17)23(32)26-15(3)22(31)28-21/h3-6,8-16,25,29H,7,17-20H2,1-2H3,(H,34,39)(H,36,41)(H,37,40);3-4,6-13,22,25,35H,5,14-17H2,1-2H3,(H,30,36)(H,32,38)(H,33,37);5,8,10-12,14,20,23H,4,6-7,9,13,15-17H2,1-3H3,(H,28,33)(H,30,35)(H,31,34);6,8-11,16,19,23H,7,12-14H2,1-5H3,(H,27,32)(H,29,33)(H,30,34);5,7-10,14,18,21H,3,6,11-13H2,1-2,4H3,(H,25,30)(H,26,32)(H,28,31)/b14-6+,27-3-;8-4+,23-3-;12-8+,21-5-;10-6+;9-5+/t25-,29+;22-,25+;20-,23+;19-,23+;18-,21+/m11111/s1
InChIKeyIXAXNJNEMCCGDA-BPUJFPGNSA-N
XLogP13.02
TPSA738.03 Ų
H-Bond Donors16
H-Bond Acceptors41
Rotatable Bonds30
Heavy Atoms195
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002773.30
LogP ≤ 513.02
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1041

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 S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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?
The IUPAC name of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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 158831046) is S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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.
What is the SMILES notation for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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?
The canonical SMILES for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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 is C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](CCCCC)NC1=O.C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.C/C=C1\NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](Cc2cccc3ccccc23)NC1=O.C=C1NC(=O)c2cccc(n2)CNC(=O)C[C@@H](/C=C/CCSC(C)=O)OC(=O)[C@H](C(C)C)NC1=O.CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2cccc(n2)C(=O)NC(=C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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?
The InChIKey is IXAXNJNEMCCGDA-BPUJFPGNSA-N. The full InChI is InChI=1S/C33H34N4O6S.C29H32N4O7S.C27H36N4O6S.C26H34N4O6S.C24H30N4O6S/c1-3-27-31(40)37-29(18-23-12-8-11-22-10-4-5-15-26(22)23)33(42)43-25(14-6-7-17-44-21(2)38)19-30(39)34-20-24-13-9-16-28(35-24)32(41)36-27;1-3-23-27(37)33-25(15-19-10-12-21(35)13-11-19)29(39)40-22(8-4-5-14-41-18(2)34)16-26(36)30-17-20-7-6-9-24(31-20)28(38)32-23;1-4-6-7-13-23-27(36)37-20(12-8-9-15-38-18(3)32)16-24(33)28-17-19-11-10-14-22(29-19)26(35)30-21(5-2)25(34)31-23;1-15(2)22-25(34)30-23(16(3)4)26(35)36-19(10-6-7-12-37-17(5)31)13-21(32)27-14-18-9-8-11-20(28-18)24(33)29-22;1-14(2)21-24(33)34-18(9-5-6-11-35-16(4)29)12-20(30)25-13-17-8-7-10-19(27-17)23(32)26-15(3)22(31)28-21/h3-6,8-16,25,29H,7,17-20H2,1-2H3,(H,34,39)(H,36,41)(H,37,40);3-4,6-13,22,25,35H,5,14-17H2,1-2H3,(H,30,36)(H,32,38)(H,33,37);5,8,10-12,14,20,23H,4,6-7,9,13,15-17H2,1-3H3,(H,28,33)(H,30,35)(H,31,34);6,8-11,16,19,23H,7,12-14H2,1-5H3,(H,27,32)(H,29,33)(H,30,34);5,7-10,14,18,21H,3,6,11-13H2,1-2,4H3,(H,25,30)(H,26,32)(H,28,31)/b14-6+,27-3-;8-4+,23-3-;12-8+,21-5-;10-6+;9-5+/t25-,29+;22-,25+;20-,23+;19-,23+;18-,21+/m11111/s1.
What are the key properties of S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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?
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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 has a molecular weight of 2773.30 g/mol, XLogP of 13.02, 30 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-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;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-pentyl-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-[(7S,10S)-4-methylidene-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;S-[(E)-4-[(7S,10S)-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 is sourced from PubChem (CID 158831046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).