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

C36H44N2O9S — CID 171140095

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

3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 171140095) has the molecular formula C36H44N2O9S and a molecular weight of 680.82 g/mol. Its IUPAC name is 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 171140095
• Molecular Formula: C36H44N2O9S
• Molecular Weight: 680.82 g/mol
• Exact Mass: 680.28
• IUPAC Name: 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCCc2nc(C)cs2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC
• InChI: InChI=1S/C36H44N2O9S/c1-21-20-48-31(38-21)14-15-37-30(41)19-26(24-17-28(44-3)35(46-5)29(18-24)45-4)33-27(40)16-23-11-7-6-8-12-25(39)13-9-10-22(2)47-36(43)32(23)34(33)42/h7,11,16-18,20,22,26,40,42H,6,8-10,12-15,19H2,1-5H3,(H,37,41)/t22-,26?/m0/s1
• InChIKey: SLDMLCCDEUNRON-CHQVSRGASA-N
• XLogP: 6.25
• TPSA: 153.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	680.82
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 171140095) is 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide.

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

The canonical SMILES for 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCCc2nc(C)cs2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC.

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

The InChIKey is SLDMLCCDEUNRON-CHQVSRGASA-N. The full InChI is InChI=1S/C36H44N2O9S/c1-21-20-48-31(38-21)14-15-37-30(41)19-26(24-17-28(44-3)35(46-5)29(18-24)45-4)33-27(40)16-23-11-7-6-8-12-25(39)13-9-10-22(2)47-36(43)32(23)34(33)42/h7,11,16-18,20,22,26,40,42H,6,8-10,12-15,19H2,1-5H3,(H,37,41)/t22-,26?/m0/s1.

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

3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 680.82 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-16,18-dihydroxy-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(18),12,14,16-tetraen-17-yl]-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 171140095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).