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

C40H48N2O11 — CID 163093730

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

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 163093730) has the molecular formula C40H48N2O11 and a molecular weight of 732.83 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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 163093730
• Molecular Formula: C40H48N2O11
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.33
• 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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1ccc(CNC(=O)CNC(=O)CC(c2cc(OC)c(OC)c(OC)c2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1
• InChI: InChI=1S/C40H48N2O11/c1-24-10-9-13-28(43)12-8-6-7-11-26-18-31(44)37(38(47)36(26)40(48)53-24)30(27-19-32(50-3)39(52-5)33(20-27)51-4)21-34(45)42-23-35(46)41-22-25-14-16-29(49-2)17-15-25/h7,11,14-20,24,30,44,47H,6,8-10,12-13,21-23H2,1-5H3,(H,41,46)(H,42,45)
• InChIKey: XYBYYSQESLVBAD-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 178.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 163093730) is 3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1ccc(CNC(=O)CNC(=O)CC(c2cc(OC)c(OC)c(OC)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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is XYBYYSQESLVBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O11/c1-24-10-9-13-28(43)12-8-6-7-11-26-18-31(44)37(38(47)36(26)40(48)53-24)30(27-19-32(50-3)39(52-5)33(20-27)51-4)21-34(45)42-23-35(46)41-22-25-14-16-29(49-2)17-15-25/h7,11,14-20,24,30,44,47H,6,8-10,12-13,21-23H2,1-5H3,(H,41,46)(H,42,45).

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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 732.83 g/mol, XLogP of 5.57, 12 rotatable bonds, 4 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)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 163093730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).