3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide

C35H43N3O8S — CID 163019489

About 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide (PubChem CID 163019489) has the molecular formula C35H43N3O8S and a molecular weight of 665.81 g/mol. Its IUPAC name is 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide.

Molecular Properties

• Compound Name: 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide
• PubChem CID: 163019489
• Molecular Formula: C35H43N3O8S
• Molecular Weight: 665.81 g/mol
• Exact Mass: 665.28
• IUPAC Name: 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide
• SMILES: COc1ccc(C(CC(=O)NC(CCSC)c2nc(C)no2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1
• InChI: InChI=1S/C35H43N3O8S/c1-21-9-8-12-25(39)11-7-5-6-10-24-19-29(40)32(33(42)31(24)35(43)45-21)27(23-13-15-26(44-3)16-14-23)20-30(41)37-28(17-18-47-4)34-36-22(2)38-46-34/h6,10,13-16,19,21,27-28,40,42H,5,7-9,11-12,17-18,20H2,1-4H3,(H,37,41)
• InChIKey: JMTSLZYUPKDMRG-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 161.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	665.81
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide?

The IUPAC name of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide (CID 163019489) is 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide.

What is the SMILES notation for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide?

The canonical SMILES for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide is COc1ccc(C(CC(=O)NC(CCSC)c2nc(C)no2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1.

What is the InChIKey of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide?

The InChIKey is JMTSLZYUPKDMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O8S/c1-21-9-8-12-25(39)11-7-5-6-10-24-19-29(40)32(33(42)31(24)35(43)45-21)27(23-13-15-26(44-3)16-14-23)20-30(41)37-28(17-18-47-4)34-36-22(2)38-46-34/h6,10,13-16,19,21,27-28,40,42H,5,7-9,11-12,17-18,20H2,1-4H3,(H,37,41).

What are the key properties of 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide?

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide has a molecular weight of 665.81 g/mol, XLogP of 6.41, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-3-(4-methoxyphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]propanamide is sourced from PubChem (CID 163019489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).