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-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide

C36H48N2O10 — CID 163069659

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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 163069659) has the molecular formula C36H48N2O10 and a molecular weight of 668.78 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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 163069659
• Molecular Formula: C36H48N2O10
• Molecular Weight: 668.78 g/mol
• Exact Mass: 668.33
• 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-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCCN2CCOCC2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC
• InChI: InChI=1S/C36H48N2O10/c1-23-9-8-12-26(39)11-7-5-6-10-24-19-28(40)33(34(42)32(24)36(43)48-23)27(22-31(41)37-13-14-38-15-17-47-18-16-38)25-20-29(44-2)35(46-4)30(21-25)45-3/h6,10,19-21,23,27,40,42H,5,7-9,11-18,22H2,1-4H3,(H,37,41)
• InChIKey: KGCDJYUOWGOYRX-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 153.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.78
LogP ≤ 5	4.58
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)-N-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 163069659) 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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCCN2CCOCC2)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC.

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-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is KGCDJYUOWGOYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O10/c1-23-9-8-12-26(39)11-7-5-6-10-24-19-28(40)33(34(42)32(24)36(43)48-23)27(22-31(41)37-13-14-38-15-17-47-18-16-38)25-20-29(44-2)35(46-4)30(21-25)45-3/h6,10,19-21,23,27,40,42H,5,7-9,11-18,22H2,1-4H3,(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)-N-(2-morpholin-4-ylethyl)-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-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 668.78 g/mol, XLogP of 4.58, 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)-N-(2-morpholin-4-ylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 163069659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).