5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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

C36H49NO5 — CID 162791171

IUPAC5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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
SMILESCCCCCc1cccc([C@H]2CC[C@H]3[C@H]2C[C@@H]2[C@H]4C(=CCCN2[C@@H]3[C@@H](O)CC)OC(=C2OC(=O)C(C)=C2OC)[C@H]4C)c1
InChIInChI=1S/C36H49NO5/c1-6-8-9-12-23-13-10-14-24(19-23)25-16-17-26-27(25)20-28-31-21(3)34(35-33(40-5)22(4)36(39)42-35)41-30(31)15-11-18-37(28)32(26)29(38)7-2/h10,13-15,19,21,25-29,31-32,38H,6-9,11-12,16-18,20H2,1-5H3/t21-,25+,26-,27-,28+,29-,31-,32-/m0/s1
InChIKeyYBAXYFIRBJPAFO-BJKUPMNDSA-N
MW575.79 g/mol
LogP7.00
Rot. Bonds8

About 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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

5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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 (PubChem CID 162791171) has the molecular formula C36H49NO5 and a molecular weight of 575.79 g/mol. Its IUPAC name is 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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.

Molecular Properties

Compound Name5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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
PubChem CID162791171
Molecular FormulaC36H49NO5
Molecular Weight575.79 g/mol
Exact Mass575.36
IUPAC Name5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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
SMILESCCCCCc1cccc([C@H]2CC[C@H]3[C@H]2C[C@@H]2[C@H]4C(=CCCN2[C@@H]3[C@@H](O)CC)OC(=C2OC(=O)C(C)=C2OC)[C@H]4C)c1
InChIInChI=1S/C36H49NO5/c1-6-8-9-12-23-13-10-14-24(19-23)25-16-17-26-27(25)20-28-31-21(3)34(35-33(40-5)22(4)36(39)42-35)41-30(31)15-11-18-37(28)32(26)29(38)7-2/h10,13-15,19,21,25-29,31-32,38H,6-9,11-12,16-18,20H2,1-5H3/t21-,25+,26-,27-,28+,29-,31-,32-/m0/s1
InChIKeyYBAXYFIRBJPAFO-BJKUPMNDSA-N
XLogP7.00
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.79
LogP ≤ 57.00
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,12S,15S,16S)-11-[(1S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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?
The IUPAC name of 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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 162791171) is 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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.
What is the SMILES notation for 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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?
The canonical SMILES for 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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 is CCCCCc1cccc([C@H]2CC[C@H]3[C@H]2C[C@@H]2[C@H]4C(=CCCN2[C@@H]3[C@@H](O)CC)OC(=C2OC(=O)C(C)=C2OC)[C@H]4C)c1.
What is the InChIKey of 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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?
The InChIKey is YBAXYFIRBJPAFO-BJKUPMNDSA-N. The full InChI is InChI=1S/C36H49NO5/c1-6-8-9-12-23-13-10-14-24(19-23)25-16-17-26-27(25)20-28-31-21(3)34(35-33(40-5)22(4)36(39)42-35)41-30(31)15-11-18-37(28)32(26)29(38)7-2/h10,13-15,19,21,25-29,31-32,38H,6-9,11-12,16-18,20H2,1-5H3/t21-,25+,26-,27-,28+,29-,31-,32-/m0/s1.
What are the key properties of 5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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?
5-[(1R,2S,3S,11S,12S,15S,16S)-11-[(1S)-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 has a molecular weight of 575.79 g/mol, XLogP of 7.00, 8 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,12S,15S,16S)-11-[(1S)-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 is sourced from PubChem (CID 162791171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).