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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide

C37H44N2O11 — CID 171140225

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-(furan-2-ylmethylamino)-2-oxoethyl]-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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (PubChem CID 171140225) has the molecular formula C37H44N2O11 and a molecular weight of 692.76 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-(furan-2-ylmethylamino)-2-oxoethyl]-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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• PubChem CID: 171140225
• Molecular Formula: C37H44N2O11
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.29
• 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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide
• SMILES: COc1cc(C(CC(=O)NCC(=O)NCc2ccco2)c2c(O)cc3c(c2O)C(=O)O[C@@H](C)CCCC(=O)CCCC=C3)cc(OC)c1OC
• InChI: InChI=1S/C37H44N2O11/c1-22-10-8-13-25(40)12-7-5-6-11-23-16-28(41)34(35(44)33(23)37(45)50-22)27(24-17-29(46-2)36(48-4)30(18-24)47-3)19-31(42)39-21-32(43)38-20-26-14-9-15-49-26/h6,9,11,14-18,22,27,41,44H,5,7-8,10,12-13,19-21H2,1-4H3,(H,38,43)(H,39,42)/t22-,27?/m0/s1
• InChIKey: HFWYWGWHZONOPS-YMQLSTQVSA-N
• XLogP: 5.15
• TPSA: 182.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	4
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-(furan-2-ylmethylamino)-2-oxoethyl]-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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide (CID 171140225) 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-(furan-2-ylmethylamino)-2-oxoethyl]-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-(furan-2-ylmethylamino)-2-oxoethyl]-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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is COc1cc(C(CC(=O)NCC(=O)NCc2ccco2)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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide?

The InChIKey is HFWYWGWHZONOPS-YMQLSTQVSA-N. The full InChI is InChI=1S/C37H44N2O11/c1-22-10-8-13-25(40)12-7-5-6-11-23-16-28(41)34(35(44)33(23)37(45)50-22)27(24-17-29(46-2)36(48-4)30(18-24)47-3)19-31(42)39-21-32(43)38-20-26-14-9-15-49-26/h6,9,11,14-18,22,27,41,44H,5,7-8,10,12-13,19-21H2,1-4H3,(H,38,43)(H,39,42)/t22-,27?/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-(furan-2-ylmethylamino)-2-oxoethyl]-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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide has a molecular weight of 692.76 g/mol, XLogP of 5.15, 11 rotatable bonds, 4 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-(furan-2-ylmethylamino)-2-oxoethyl]-3-(3,4,5-trimethoxyphenyl)propanamide is sourced from PubChem (CID 171140225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).