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

C38H44N2O11 — CID 171140104

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

N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 171140104) has the molecular formula C38H44N2O11 and a molecular weight of 704.77 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 171140104
• Molecular Formula: C38H44N2O11
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.29
• IUPAC Name: N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)N[C@@H](C(N)=O)c2ccc(O)cc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC
• InChI: InChI=1S/C38H44N2O11/c1-21-9-8-12-25(41)11-7-5-6-10-23-17-28(43)33(35(45)32(23)38(47)51-21)27(24-18-29(48-2)36(50-4)30(19-24)49-3)20-31(44)40-34(37(39)46)22-13-15-26(42)16-14-22/h6,10,13-19,21,27,34,42-43,45H,5,7-9,11-12,20H2,1-4H3,(H2,39,46)(H,40,44)/t21-,27?,34+/m0/s1
• InChIKey: NKRSNJQKTQLRMN-OJMIIRKCSA-N
• XLogP: 5.18
• TPSA: 203.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The IUPAC name of N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 171140104) is N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide.

What is the SMILES notation for N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The canonical SMILES for N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)N[C@@H](C(N)=O)c2ccc(O)cc2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC.

What is the InChIKey of N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is NKRSNJQKTQLRMN-OJMIIRKCSA-N. The full InChI is InChI=1S/C38H44N2O11/c1-21-9-8-12-25(41)11-7-5-6-10-23-17-28(43)33(35(45)32(23)38(47)51-21)27(24-18-29(48-2)36(50-4)30(19-24)49-3)20-31(44)40-34(37(39)46)22-13-15-26(42)16-14-22/h6,10,13-19,21,27,34,42-43,45H,5,7-9,11-12,20H2,1-4H3,(H2,39,46)(H,40,44)/t21-,27?,34+/m0/s1.

What are the key properties of N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide?

N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 704.77 g/mol, XLogP of 5.18, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-2-amino-1-(4-hydroxyphenyl)-2-oxoethyl]-3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 171140104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).