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

C38H55NO5 — CID 162791164

IUPAC(5Z)-5-[(1S,2R,3S,11S,13R)-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
SMILESCCCCCc1cccc(C[C@@H]2C[C@H]3[C@@H]4C(=CCCN3[C@H]([C@@H](O)CCCC(C)C)C2)O/C(=C2\OC(=O)C(C)=C2OC)[C@H]4C)c1
InChIInChI=1S/C38H55NO5/c1-7-8-9-14-27-15-11-16-28(20-27)21-29-22-30(32(40)17-10-13-24(2)3)39-19-12-18-33-34(31(39)23-29)25(4)36(43-33)37-35(42-6)26(5)38(41)44-37/h11,15-16,18,20,24-25,29-32,34,40H,7-10,12-14,17,19,21-23H2,1-6H3/b37-36-/t25-,29-,30-,31-,32-,34+/m0/s1
InChIKeyGUIOJHIMIUQTSG-JFCXEZHISA-N
MW605.86 g/mol
LogP7.86
Rot. Bonds12

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

(5Z)-5-[(1S,2R,3S,11S,13R)-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 (PubChem CID 162791164) has the molecular formula C38H55NO5 and a molecular weight of 605.86 g/mol. Its IUPAC name is (5Z)-5-[(1S,2R,3S,11S,13R)-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.

Molecular Properties

Compound Name(5Z)-5-[(1S,2R,3S,11S,13R)-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
PubChem CID162791164
Molecular FormulaC38H55NO5
Molecular Weight605.86 g/mol
Exact Mass605.41
IUPAC Name(5Z)-5-[(1S,2R,3S,11S,13R)-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
SMILESCCCCCc1cccc(C[C@@H]2C[C@H]3[C@@H]4C(=CCCN3[C@H]([C@@H](O)CCCC(C)C)C2)O/C(=C2\OC(=O)C(C)=C2OC)[C@H]4C)c1
InChIInChI=1S/C38H55NO5/c1-7-8-9-14-27-15-11-16-28(20-27)21-29-22-30(32(40)17-10-13-24(2)3)39-19-12-18-33-34(31(39)23-29)25(4)36(43-33)37-35(42-6)26(5)38(41)44-37/h11,15-16,18,20,24-25,29-32,34,40H,7-10,12-14,17,19,21-23H2,1-6H3/b37-36-/t25-,29-,30-,31-,32-,34+/m0/s1
InChIKeyGUIOJHIMIUQTSG-JFCXEZHISA-N
XLogP7.86
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.86
LogP ≤ 57.86
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1S,2R,3S,11S,13R)-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?
The IUPAC name of (5Z)-5-[(1S,2R,3S,11S,13R)-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 162791164) is (5Z)-5-[(1S,2R,3S,11S,13R)-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.
What is the SMILES notation for (5Z)-5-[(1S,2R,3S,11S,13R)-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?
The canonical SMILES for (5Z)-5-[(1S,2R,3S,11S,13R)-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 is CCCCCc1cccc(C[C@@H]2C[C@H]3[C@@H]4C(=CCCN3[C@H]([C@@H](O)CCCC(C)C)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)-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?
The InChIKey is GUIOJHIMIUQTSG-JFCXEZHISA-N. The full InChI is InChI=1S/C38H55NO5/c1-7-8-9-14-27-15-11-16-28(20-27)21-29-22-30(32(40)17-10-13-24(2)3)39-19-12-18-33-34(31(39)23-29)25(4)36(43-33)37-35(42-6)26(5)38(41)44-37/h11,15-16,18,20,24-25,29-32,34,40H,7-10,12-14,17,19,21-23H2,1-6H3/b37-36-/t25-,29-,30-,31-,32-,34+/m0/s1.
What are the key properties of (5Z)-5-[(1S,2R,3S,11S,13R)-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?
(5Z)-5-[(1S,2R,3S,11S,13R)-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 has a molecular weight of 605.86 g/mol, XLogP of 7.86, 12 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)-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 is sourced from PubChem (CID 162791164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).