(5Z)-5-[(1S,2R,3S,11S,13R)-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 162791182

IUPAC(5Z)-5-[(1S,2R,3S,11S,13R)-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)O/C(=C2\OC(=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/b38-37-/t25-,30-,31-,32-,33-,35+/m0/s1
InChIKeyFAWPFHPFLPUORN-MYWNISLOSA-N
MW617.87 g/mol
LogP8.00
Rot. Bonds10

About (5Z)-5-[(1S,2R,3S,11S,13R)-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

(5Z)-5-[(1S,2R,3S,11S,13R)-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 162791182) has the molecular formula C39H55NO5 and a molecular weight of 617.87 g/mol. Its IUPAC name is (5Z)-5-[(1S,2R,3S,11S,13R)-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 Name(5Z)-5-[(1S,2R,3S,11S,13R)-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 CID162791182
Molecular FormulaC39H55NO5
Molecular Weight617.87 g/mol
Exact Mass617.41
IUPAC Name(5Z)-5-[(1S,2R,3S,11S,13R)-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)O/C(=C2\OC(=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/b38-37-/t25-,30-,31-,32-,33-,35+/m0/s1
InChIKeyFAWPFHPFLPUORN-MYWNISLOSA-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 (5Z)-5-[(1S,2R,3S,11S,13R)-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

Related Compounds

5-[11-(1-hydroxy-2-spiro[4.4]nonan-4-ylethyl)-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 162791613
5-[(1R,2S,3S,11S,13S)-11-[(1S)-1-hydroxy-5-methylhexyl]-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 162791165
5-[13-benzyl-11-(2-cyclopentyl-1-hydroxyethyl)-3-methyl-5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-en-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 162855363
5-[11-(1-hydroxypropyl)-3-methyl-15-(3-pentylphenyl)-5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162791169
5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]spiro[5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-ene-17,1'-cyclopentane]-6-ylidene]-4-methoxy-3-methylfuran-2-one
CID 163168244
(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
3-(hydroxymethyl)-5-[14-hydroxy-7-methyl-11-[(3-pentylphenyl)methyl]-5-oxa-22,23-dithia-25-azapentacyclo[11.11.1.04,8.09,25.016,20]pentacos-3-en-6-ylidene]-4-methoxyfuran-2-one
CID 163178181
(5E)-5-[(1S,2R,3S,11S,12S,15R,16R)-11-[(1S)-1-hydroxypropyl]-3-methyl-15-phenylspiro[5-oxa-10-azatetracyclo[8.7.0.02,6.012,16]heptadec-6-ene-14,1'-cyclopentane]-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162794351
5-[17-hydroxy-8,20-dimethyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 163117104
5-[17-hydroxy-8-(hydroxymethyl)-20-methyl-32-(3-pentylphenyl)-10-oxa-25,26-dithia-15-azaheptacyclo[26.2.1.11,4.03,16.06,15.07,11.018,23]dotriaconta-11,22-dien-9-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
CID 163151742
5-[12-hydroxy-3-methyl-12-(4-methylpentyl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxy-3-methylfuran-2-one
CID 162791204
3-(hydroxymethyl)-5-[12-hydroxy-3-methyl-12-(5-methylcyclohex-2-en-1-yl)-5-oxa-17-azatetracyclo[7.7.1.02,6.013,17]heptadec-6-en-4-ylidene]-4-methoxyfuran-2-one
CID 162794498

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1S,2R,3S,11S,13R)-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 (5Z)-5-[(1S,2R,3S,11S,13R)-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 162791182) is (5Z)-5-[(1S,2R,3S,11S,13R)-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 (5Z)-5-[(1S,2R,3S,11S,13R)-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 (5Z)-5-[(1S,2R,3S,11S,13R)-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)O/C(=C2\OC(=O)C(C)=C2OC)[C@H]4C)c1.
What is the InChIKey of (5Z)-5-[(1S,2R,3S,11S,13R)-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-MYWNISLOSA-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/b38-37-/t25-,30-,31-,32-,33-,35+/m0/s1.
What are the key properties of (5Z)-5-[(1S,2R,3S,11S,13R)-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?
(5Z)-5-[(1S,2R,3S,11S,13R)-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 (5Z)-5-[(1S,2R,3S,11S,13R)-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 162791182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).