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] hexanethioate

C29H39FN4O6S — CID 73387262

IUPACS-[(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] hexanethioate
SMILESC/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C29H39FN4O6S/c1-5-7-8-12-24(36)41-15-10-9-11-20-16-23(35)31-17-19-13-14-21(30)26(32-19)28(38)33-22(6-2)27(37)34-25(18(3)4)29(39)40-20/h6,9,11,13-14,18,20,25H,5,7-8,10,12,15-17H2,1-4H3,(H,31,35)(H,33,38)(H,34,37)/b11-9+,22-6-/t20-,25+/m1/s1
InChIKeyPKYVVMOGVHPBLE-NTBOUXHJSA-N
MW590.72 g/mol
LogP3.71
Rot. Bonds9

About 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] hexanethioate

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] hexanethioate (PubChem CID 73387262) has the molecular formula C29H39FN4O6S and a molecular weight of 590.72 g/mol. Its IUPAC name is 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] hexanethioate.

Molecular Properties

Compound NameS-[(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] hexanethioate
PubChem CID73387262
Molecular FormulaC29H39FN4O6S
Molecular Weight590.72 g/mol
Exact Mass590.26
IUPAC NameS-[(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] hexanethioate
SMILESC/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCC)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C29H39FN4O6S/c1-5-7-8-12-24(36)41-15-10-9-11-20-16-23(35)31-17-19-13-14-21(30)26(32-19)28(38)33-22(6-2)27(37)34-25(18(3)4)29(39)40-20/h6,9,11,13-14,18,20,25H,5,7-8,10,12,15-17H2,1-4H3,(H,31,35)(H,33,38)(H,34,37)/b11-9+,22-6-/t20-,25+/m1/s1
InChIKeyPKYVVMOGVHPBLE-NTBOUXHJSA-N
XLogP3.71
TPSA143.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.72
LogP ≤ 53.71
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-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] hexanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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] hexanethioate?
The IUPAC name of 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] hexanethioate (CID 73387262) is 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] hexanethioate.
What is the SMILES notation for 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] hexanethioate?
The canonical SMILES for 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] hexanethioate is C/C=C1\NC(=O)c2nc(ccc2F)CNC(=O)C[C@@H](/C=C/CCSC(=O)CCCCC)OC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of 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] hexanethioate?
The InChIKey is PKYVVMOGVHPBLE-NTBOUXHJSA-N. The full InChI is InChI=1S/C29H39FN4O6S/c1-5-7-8-12-24(36)41-15-10-9-11-20-16-23(35)31-17-19-13-14-21(30)26(32-19)28(38)33-22(6-2)27(37)34-25(18(3)4)29(39)40-20/h6,9,11,13-14,18,20,25H,5,7-8,10,12,15-17H2,1-4H3,(H,31,35)(H,33,38)(H,34,37)/b11-9+,22-6-/t20-,25+/m1/s1.
What are the key properties of 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] hexanethioate?
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] hexanethioate has a molecular weight of 590.72 g/mol, XLogP of 3.71, 9 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-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] hexanethioate is sourced from PubChem (CID 73387262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).