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

C40H45N3O11 — CID 135640531

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

3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 135640531) has the molecular formula C40H45N3O11 and a molecular weight of 743.81 g/mol. Its IUPAC name is 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 135640531
• Molecular Formula: C40H45N3O11
• Molecular Weight: 743.81 g/mol
• Exact Mass: 743.31
• IUPAC Name: 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCCc2nnc(-c3ccccc3O)o2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC
• InChI: InChI=1S/C40H45N3O11/c1-23-11-10-14-26(44)13-7-5-6-12-24-19-30(46)36(37(48)35(24)40(49)53-23)28(25-20-31(50-2)38(52-4)32(21-25)51-3)22-33(47)41-18-17-34-42-43-39(54-34)27-15-8-9-16-29(27)45/h6,8-9,12,15-16,19-21,23,28,45-46,48H,5,7,10-11,13-14,17-18,22H2,1-4H3,(H,41,47)/b12-6+/t23-,28?/m0/s1
• InChIKey: JHCNJFAVRVILNH-FXFNDJJFSA-N
• XLogP: 6.24
• TPSA: 199.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.81
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 135640531) is 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCCc2nnc(-c3ccccc3O)o2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/3)cc(OC)c1OC.

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

The InChIKey is JHCNJFAVRVILNH-FXFNDJJFSA-N. The full InChI is InChI=1S/C40H45N3O11/c1-23-11-10-14-26(44)13-7-5-6-12-24-19-30(46)36(37(48)35(24)40(49)53-23)28(25-20-31(50-2)38(52-4)32(21-25)51-3)22-33(47)41-18-17-34-42-43-39(54-34)27-15-8-9-16-29(27)45/h6,8-9,12,15-16,19-21,23,28,45-46,48H,5,7,10-11,13-14,17-18,22H2,1-4H3,(H,41,47)/b12-6+/t23-,28?/m0/s1.

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

3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 743.81 g/mol, XLogP of 6.24, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,12E)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 135640531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).