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

C28H41NO5 — CID 162791204

IUPAC5-[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
SMILESCOC1=C(C)C(=O)OC1=C1OC2=CCC3CCC(O)(CCCC(C)C)C4CCCC(C2C1C)N34
InChIInChI=1S/C28H41NO5/c1-16(2)8-7-14-28(31)15-13-19-11-12-21-23(20-9-6-10-22(28)29(19)20)17(3)25(33-21)26-24(32-5)18(4)27(30)34-26/h12,16-17,19-20,22-23,31H,6-11,13-15H2,1-5H3
InChIKeyKOKAENBNOOJAOU-UHFFFAOYSA-N
MW471.64 g/mol
LogP5.19
Rot. Bonds5

About 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

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 (PubChem CID 162791204) has the molecular formula C28H41NO5 and a molecular weight of 471.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID162791204
Molecular FormulaC28H41NO5
Molecular Weight471.64 g/mol
Exact Mass471.30
IUPAC Name5-[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
SMILESCOC1=C(C)C(=O)OC1=C1OC2=CCC3CCC(O)(CCCC(C)C)C4CCCC(C2C1C)N34
InChIInChI=1S/C28H41NO5/c1-16(2)8-7-14-28(31)15-13-19-11-12-21-23(20-9-6-10-22(28)29(19)20)17(3)25(33-21)26-24(32-5)18(4)27(30)34-26/h12,16-17,19-20,22-23,31H,6-11,13-15H2,1-5H3
InChIKeyKOKAENBNOOJAOU-UHFFFAOYSA-N
XLogP5.19
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.64
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1=C(C)C(=O)OC1=C1OC2=CCC3CCC(O)(CCCC(C)C)C4CCCC(C2C1C)N34.
What is the InChIKey of 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?
The InChIKey is KOKAENBNOOJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO5/c1-16(2)8-7-14-28(31)15-13-19-11-12-21-23(20-9-6-10-22(28)29(19)20)17(3)25(33-21)26-24(32-5)18(4)27(30)34-26/h12,16-17,19-20,22-23,31H,6-11,13-15H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 471.64 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162791204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).