5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

C39H55NO5 — CID 162791183

IUPAC5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCCCCCc1cccc(C[C@H]2C[C@@H]3[C@H]4C(=CCCN3[C@H]([C@@H](O)CC3CCCCC3)C2)OC(=C2OC(=O)C(C)=C2OC)[C@H]4C)c1
InChIInChI=1S/C39H55NO5/c1-5-6-8-13-27-16-11-17-29(20-27)21-30-22-31(33(41)24-28-14-9-7-10-15-28)40-19-12-18-34-35(32(40)23-30)25(2)37(44-34)38-36(43-4)26(3)39(42)45-38/h11,16-18,20,25,28,30-33,35,41H,5-10,12-15,19,21-24H2,1-4H3/t25-,30+,31-,32+,33-,35-/m0/s1
InChIKeyFAWPFHPFLPUORN-ZUCBDNATSA-N
MW617.87 g/mol
LogP8.00
Rot. Bonds10

About 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one

5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (PubChem CID 162791183) has the molecular formula C39H55NO5 and a molecular weight of 617.87 g/mol. Its IUPAC name is 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one.

Molecular Properties

Compound Name5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID162791183
Molecular FormulaC39H55NO5
Molecular Weight617.87 g/mol
Exact Mass617.41
IUPAC Name5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
SMILESCCCCCc1cccc(C[C@H]2C[C@@H]3[C@H]4C(=CCCN3[C@H]([C@@H](O)CC3CCCCC3)C2)OC(=C2OC(=O)C(C)=C2OC)[C@H]4C)c1
InChIInChI=1S/C39H55NO5/c1-5-6-8-13-27-16-11-17-29(20-27)21-30-22-31(33(41)24-28-14-9-7-10-15-28)40-19-12-18-34-35(32(40)23-30)25(2)37(44-34)38-36(43-4)26(3)39(42)45-38/h11,16-18,20,25,28,30-33,35,41H,5-10,12-15,19,21-24H2,1-4H3/t25-,30+,31-,32+,33-,35-/m0/s1
InChIKeyFAWPFHPFLPUORN-ZUCBDNATSA-N
XLogP8.00
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.87
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)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 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)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 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one (CID 162791183) is 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)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 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)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 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one is CCCCCc1cccc(C[C@H]2C[C@@H]3[C@H]4C(=CCCN3[C@H]([C@@H](O)CC3CCCCC3)C2)OC(=C2OC(=O)C(C)=C2OC)[C@H]4C)c1.
What is the InChIKey of 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
The InChIKey is FAWPFHPFLPUORN-ZUCBDNATSA-N. The full InChI is InChI=1S/C39H55NO5/c1-5-6-8-13-27-16-11-17-29(20-27)21-30-22-31(33(41)24-28-14-9-7-10-15-28)40-19-12-18-34-35(32(40)23-30)25(2)37(44-34)38-36(43-4)26(3)39(42)45-38/h11,16-18,20,25,28,30-33,35,41H,5-10,12-15,19,21-24H2,1-4H3/t25-,30+,31-,32+,33-,35-/m0/s1.
What are the key properties of 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)methyl]-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one?
5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)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 617.87 g/mol, XLogP of 8.00, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S,3S,11S,13S)-11-[(1S)-2-cyclohexyl-1-hydroxyethyl]-3-methyl-13-[(3-pentylphenyl)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 162791183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).