(2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide

C26H32FNO5 — CID 25209702

IUPAC(2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
SMILESCC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2ccc(F)c(O)c2C(=O)O1
InChIInChI=1S/C26H32FNO5/c1-3-4-5-6-13-23(30)28-16-9-12-20-17-22(29)18(2)10-7-8-11-19-14-15-21(27)25(31)24(19)26(32)33-20/h4-9,13-16,18,20,22,29,31H,3,10-12,17H2,1-2H3,(H,28,30)/b5-4-,8-7+,13-6-,16-9-/t18-,20-,22+/m0/s1
InChIKeyUZYHYMLJNHZVAQ-DGNSGBGASA-N
MW457.54 g/mol
LogP4.49
Rot. Bonds6

About (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide

(2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide (PubChem CID 25209702) has the molecular formula C26H32FNO5 and a molecular weight of 457.54 g/mol. Its IUPAC name is (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide.

Molecular Properties

Compound Name(2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
PubChem CID25209702
Molecular FormulaC26H32FNO5
Molecular Weight457.54 g/mol
Exact Mass457.23
IUPAC Name(2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide
SMILESCC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2ccc(F)c(O)c2C(=O)O1
InChIInChI=1S/C26H32FNO5/c1-3-4-5-6-13-23(30)28-16-9-12-20-17-22(29)18(2)10-7-8-11-19-14-15-21(27)25(31)24(19)26(32)33-20/h4-9,13-16,18,20,22,29,31H,3,10-12,17H2,1-2H3,(H,28,30)/b5-4-,8-7+,13-6-,16-9-/t18-,20-,22+/m0/s1
InChIKeyUZYHYMLJNHZVAQ-DGNSGBGASA-N
XLogP4.49
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide?
The IUPAC name of (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide (CID 25209702) is (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide.
What is the SMILES notation for (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide?
The canonical SMILES for (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide is CC/C=C\C=C/C(=O)N/C=C\C[C@H]1C[C@@H](O)[C@@H](C)C/C=C/Cc2ccc(F)c(O)c2C(=O)O1.
What is the InChIKey of (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide?
The InChIKey is UZYHYMLJNHZVAQ-DGNSGBGASA-N. The full InChI is InChI=1S/C26H32FNO5/c1-3-4-5-6-13-23(30)28-16-9-12-20-17-22(29)18(2)10-7-8-11-19-14-15-21(27)25(31)24(19)26(32)33-20/h4-9,13-16,18,20,22,29,31H,3,10-12,17H2,1-2H3,(H,28,30)/b5-4-,8-7+,13-6-,16-9-/t18-,20-,22+/m0/s1.
What are the key properties of (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide?
(2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide has a molecular weight of 457.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-N-[(Z)-3-[(4S,6R,7S,9E)-15-fluoro-6,16-dihydroxy-7-methyl-2-oxo-3-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraen-4-yl]prop-1-enyl]hepta-2,4-dienamide is sourced from PubChem (CID 25209702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).