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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide

C38H42N2O7 — CID 162958590

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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide (PubChem CID 162958590) has the molecular formula C38H42N2O7 and a molecular weight of 638.76 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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide
• PubChem CID: 162958590
• Molecular Formula: C38H42N2O7
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.30
• 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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide
• SMILES: COc1ccc(C(CC(=O)NCCc2c[nH]c3ccccc23)c2c(O)cc3c(c2O)C(=O)OC(C)CCCC(=O)CCCC=C3)cc1
• InChI: InChI=1S/C38H42N2O7/c1-24-9-8-12-28(41)11-5-3-4-10-26-21-33(42)36(37(44)35(26)38(45)47-24)31(25-15-17-29(46-2)18-16-25)22-34(43)39-20-19-27-23-40-32-14-7-6-13-30(27)32/h4,6-7,10,13-18,21,23-24,31,40,42,44H,3,5,8-9,11-12,19-20,22H2,1-2H3,(H,39,43)
• InChIKey: OLAUDGULJDDUDB-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 137.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide (CID 162958590) 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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide is COc1ccc(C(CC(=O)NCCc2c[nH]c3ccccc23)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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide?

The InChIKey is OLAUDGULJDDUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N2O7/c1-24-9-8-12-28(41)11-5-3-4-10-26-21-33(42)36(37(44)35(26)38(45)47-24)31(25-15-17-29(46-2)18-16-25)22-34(43)39-20-19-27-23-40-32-14-7-6-13-30(27)32/h4,6-7,10,13-18,21,23-24,31,40,42,44H,3,5,8-9,11-12,19-20,22H2,1-2H3,(H,39,43).

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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide has a molecular weight of 638.76 g/mol, XLogP of 6.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 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-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 162958590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).