3-(16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl)-N-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide

C47H59N3O11 — CID 163063294

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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 163063294) has the molecular formula C47H59N3O11 and a molecular weight of 842.00 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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 163063294
• Molecular Formula: C47H59N3O11
• Molecular Weight: 842.00 g/mol
• Exact Mass: 841.41
• 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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: CCC(C)C(NC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)cc2c(c1O)C(=O)OC(C)CCCC(=O)CCCC=C2)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C47H59N3O11/c1-7-27(2)43(46(56)49-24-29-19-32(26-49)35-17-12-18-40(54)50(35)25-29)48-39(53)23-34(31-21-37(58-4)45(60-6)38(22-31)59-5)42-36(52)20-30-14-9-8-10-15-33(51)16-11-13-28(3)61-47(57)41(30)44(42)55/h9,12,14,17-18,20-22,27-29,32,34,43,52,55H,7-8,10-11,13,15-16,19,23-26H2,1-6H3,(H,48,53)
• InChIKey: MUVMJBCRYARIPI-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 182.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.00
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 163063294) 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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is CCC(C)C(NC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)cc2c(c1O)C(=O)OC(C)CCCC(=O)CCCC=C2)C(=O)N1CC2CC(C1)c1cccc(=O)n1C2.

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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is MUVMJBCRYARIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N3O11/c1-7-27(2)43(46(56)49-24-29-19-32(26-49)35-17-12-18-40(54)50(35)25-29)48-39(53)23-34(31-21-37(58-4)45(60-6)38(22-31)59-5)42-36(52)20-30-14-9-8-10-15-33(51)16-11-13-28(3)61-47(57)41(30)44(42)55/h9,12,14,17-18,20-22,27-29,32,34,43,52,55H,7-8,10-11,13,15-16,19,23-26H2,1-6H3,(H,48,53).

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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 842.00 g/mol, XLogP of 6.47, 11 rotatable bonds, 3 hydrogen bond donors, and 12 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-[3-methyl-1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)pentan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 163063294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).