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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide

C32H42N2O11S — CID 163035309

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-sulfamoylethyl)-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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 163035309) has the molecular formula C32H42N2O11S and a molecular weight of 662.76 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-sulfamoylethyl)-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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 163035309
• Molecular Formula: C32H42N2O11S
• Molecular Weight: 662.76 g/mol
• Exact Mass: 662.25
• 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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCCS(N)(=O)=O)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc(OC)c1OC
• InChI: InChI=1S/C32H42N2O11S/c1-19-9-8-12-22(35)11-7-5-6-10-20-15-24(36)29(30(38)28(20)32(39)45-19)23(18-27(37)34-13-14-46(33,40)41)21-16-25(42-2)31(44-4)26(17-21)43-3/h6,10,15-17,19,23,36,38H,5,7-9,11-14,18H2,1-4H3,(H,34,37)(H2,33,40,41)
• InChIKey: VLPLBFQKXONDGR-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 200.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.76
LogP ≤ 5	3.53
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-sulfamoylethyl)-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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide (CID 163035309) 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-sulfamoylethyl)-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-sulfamoylethyl)-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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCCS(N)(=O)=O)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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is VLPLBFQKXONDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O11S/c1-19-9-8-12-22(35)11-7-5-6-10-20-15-24(36)29(30(38)28(20)32(39)45-19)23(18-27(37)34-13-14-46(33,40)41)21-16-25(42-2)31(44-4)26(17-21)43-3/h6,10,15-17,19,23,36,38H,5,7-9,11-14,18H2,1-4H3,(H,34,37)(H2,33,40,41).

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-sulfamoylethyl)-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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 662.76 g/mol, XLogP of 3.53, 10 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-sulfamoylethyl)-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 163035309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).