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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide

C39H42N2O7S — CID 163100030

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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide (PubChem CID 163100030) has the molecular formula C39H42N2O7S and a molecular weight of 682.84 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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
• PubChem CID: 163100030
• Molecular Formula: C39H42N2O7S
• Molecular Weight: 682.84 g/mol
• Exact Mass: 682.27
• 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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide
• SMILES: COc1ccc(C(CC(=O)NCc2cccc(-c3nc(C)cs3)c2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1
• InChI: InChI=1S/C39H42N2O7S/c1-24-23-49-38(41-24)29-12-8-10-26(19-29)22-40-34(44)21-32(27-15-17-31(47-3)18-16-27)36-33(43)20-28-11-5-4-6-13-30(42)14-7-9-25(2)48-39(46)35(28)37(36)45/h5,8,10-12,15-20,23,25,32,43,45H,4,6-7,9,13-14,21-22H2,1-3H3,(H,40,44)
• InChIKey: PJRMNXGJWKIOKQ-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.84
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide (CID 163100030) 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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide is COc1ccc(C(CC(=O)NCc2cccc(-c3nc(C)cs3)c2)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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide?

The InChIKey is PJRMNXGJWKIOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O7S/c1-24-23-49-38(41-24)29-12-8-10-26(19-29)22-40-34(44)21-32(27-15-17-31(47-3)18-16-27)36-33(43)20-28-11-5-4-6-13-30(42)14-7-9-25(2)48-39(46)35(28)37(36)45/h5,8,10-12,15-20,23,25,32,43,45H,4,6-7,9,13-14,21-22H2,1-3H3,(H,40,44).

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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide has a molecular weight of 682.84 g/mol, XLogP of 7.86, 8 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methyl]propanamide is sourced from PubChem (CID 163100030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).