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] octanethioate

C31H43FN4O6S — CID 73387257

IUPACS-[(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] octanethioate
SMILESC/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C31H43FN4O6S/c1-5-7-8-9-10-14-27(38)43-17-12-11-13-21-18-26(37)33-19-25-22(32)15-16-24(34-25)30(40)35-23(6-2)29(39)36-28(20(3)4)31(41)42-21/h6,11,13,15-16,20-21,28H,5,7-10,12,14,17-19H2,1-4H3,(H,33,37)(H,35,40)(H,36,39)/b13-11+,23-6-/t21-,28+/m1/s1
InChIKeySEGITHOQNYXZJH-MOKCTZKOSA-N
MW618.77 g/mol
LogP4.49
Rot. Bonds11

About 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] 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] octanethioate (PubChem CID 73387257) has the molecular formula C31H43FN4O6S and a molecular weight of 618.77 g/mol. Its IUPAC name is 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] octanethioate.

Molecular Properties

Compound NameS-[(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] octanethioate
PubChem CID73387257
Molecular FormulaC31H43FN4O6S
Molecular Weight618.77 g/mol
Exact Mass618.29
IUPAC NameS-[(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] octanethioate
SMILESC/C=C1\NC(=O)c2ccc(F)c(n2)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C31H43FN4O6S/c1-5-7-8-9-10-14-27(38)43-17-12-11-13-21-18-26(37)33-19-25-22(32)15-16-24(34-25)30(40)35-23(6-2)29(39)36-28(20(3)4)31(41)42-21/h6,11,13,15-16,20-21,28H,5,7-10,12,14,17-19H2,1-4H3,(H,33,37)(H,35,40)(H,36,39)/b13-11+,23-6-/t21-,28+/m1/s1
InChIKeySEGITHOQNYXZJH-MOKCTZKOSA-N
XLogP4.49
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.77
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 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] octanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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] octanethioate?
The IUPAC name of 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] octanethioate (CID 73387257) is 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] octanethioate.
What is the SMILES notation for 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] octanethioate?
The canonical SMILES for 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] octanethioate is C/C=C1\NC(=O)c2ccc(F)c(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 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] octanethioate?
The InChIKey is SEGITHOQNYXZJH-MOKCTZKOSA-N. The full InChI is InChI=1S/C31H43FN4O6S/c1-5-7-8-9-10-14-27(38)43-17-12-11-13-21-18-26(37)33-19-25-22(32)15-16-24(34-25)30(40)35-23(6-2)29(39)36-28(20(3)4)31(41)42-21/h6,11,13,15-16,20-21,28H,5,7-10,12,14,17-19H2,1-4H3,(H,33,37)(H,35,40)(H,36,39)/b13-11+,23-6-/t21-,28+/m1/s1.
What are the key properties of 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] 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] octanethioate has a molecular weight of 618.77 g/mol, XLogP of 4.49, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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] octanethioate is sourced from PubChem (CID 73387257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).