(5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

C26H39NO5 — CID 162959744

IUPAC(5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@@H](CCC[C@H]3[C@@H](O)CCCC(C)C)[C@H]2[C@@H]1C
InChIInChI=1S/C26H39NO5/c1-15(2)9-6-12-20(28)18-10-7-11-19-22-16(3)24(31-21(22)13-8-14-27(18)19)25-23(30-5)17(4)26(29)32-25/h13,15-16,18-20,22,28H,6-12,14H2,1-5H3/b25-24+/t16-,18-,19-,20-,22+/m0/s1
InChIKeyXFGYKLMUIFUYFX-XXDHUZDESA-N
MW445.60 g/mol
LogP4.66
Rot. Bonds6

About (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

(5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 162959744) has the molecular formula C26H39NO5 and a molecular weight of 445.60 g/mol. Its IUPAC name is (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID162959744
Molecular FormulaC26H39NO5
Molecular Weight445.60 g/mol
Exact Mass445.28
IUPAC Name(5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCOC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@@H](CCC[C@H]3[C@@H](O)CCCC(C)C)[C@H]2[C@@H]1C
InChIInChI=1S/C26H39NO5/c1-15(2)9-6-12-20(28)18-10-7-11-19-22-16(3)24(31-21(22)13-8-14-27(18)19)25-23(30-5)17(4)26(29)32-25/h13,15-16,18-20,22,28H,6-12,14H2,1-5H3/b25-24+/t16-,18-,19-,20-,22+/m0/s1
InChIKeyXFGYKLMUIFUYFX-XXDHUZDESA-N
XLogP4.66
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one 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 (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The IUPAC name of (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (CID 162959744) is (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.
What is the SMILES notation for (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The canonical SMILES for (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is COC1=C(C)C(=O)O/C1=C1/OC2=CCCN3[C@@H](CCC[C@H]3[C@@H](O)CCCC(C)C)[C@H]2[C@@H]1C.
What is the InChIKey of (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is XFGYKLMUIFUYFX-XXDHUZDESA-N. The full InChI is InChI=1S/C26H39NO5/c1-15(2)9-6-12-20(28)18-10-7-11-19-22-16(3)24(31-21(22)13-8-14-27(18)19)25-23(30-5)17(4)26(29)32-25/h13,15-16,18-20,22,28H,6-12,14H2,1-5H3/b25-24+/t16-,18-,19-,20-,22+/m0/s1.
What are the key properties of (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
(5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one has a molecular weight of 445.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1S,2R,3S,11S)-11-[(1S)-1-hydroxy-5-methylhexyl]-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is sourced from PubChem (CID 162959744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).