3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide

C40H42ClN3O11 — CID 171157924

About 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide

3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide (PubChem CID 171157924) has the molecular formula C40H42ClN3O11 and a molecular weight of 776.24 g/mol. Its IUPAC name is 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide.

Molecular Properties

• Compound Name: 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide
• PubChem CID: 171157924
• Molecular Formula: C40H42ClN3O11
• Molecular Weight: 776.24 g/mol
• Exact Mass: 775.25
• IUPAC Name: 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide
• SMILES: COc1cc(C(CC(=O)NCCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O
• InChI: InChI=1S/C40H42ClN3O11/c1-20-12-27(46)34(38(50)40(20)39(51)35-29(53-3)16-30(54-4)36(41)37(35)55-40)24(22-8-9-26(45)28(14-22)52-2)15-31(47)42-11-10-32(48)43-17-21-13-23(19-43)25-6-5-7-33(49)44(25)18-21/h5-9,14,16,20-21,23-24,45,50H,10-13,15,17-19H2,1-4H3,(H,42,47)/t20-,21?,23?,24?,40+/m1/s1
• InChIKey: FHNXUSFUYRPOCV-PDDUABRNSA-N
• XLogP: 4.29
• TPSA: 182.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.24
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide?

The IUPAC name of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide (CID 171157924) is 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide.

What is the SMILES notation for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide?

The canonical SMILES for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide is COc1cc(C(CC(=O)NCCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)C2=C(O)[C@@]3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)[C@H](C)CC2=O)ccc1O.

What is the InChIKey of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide?

The InChIKey is FHNXUSFUYRPOCV-PDDUABRNSA-N. The full InChI is InChI=1S/C40H42ClN3O11/c1-20-12-27(46)34(38(50)40(20)39(51)35-29(53-3)16-30(54-4)36(41)37(35)55-40)24(22-8-9-26(45)28(14-22)52-2)15-31(47)42-11-10-32(48)43-17-21-13-23(19-43)25-6-5-7-33(49)44(25)18-21/h5-9,14,16,20-21,23-24,45,50H,10-13,15,17-19H2,1-4H3,(H,42,47)/t20-,21?,23?,24?,40+/m1/s1.

What are the key properties of 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide?

3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide has a molecular weight of 776.24 g/mol, XLogP of 4.29, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)-N-[3-oxo-3-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propyl]propanamide is sourced from PubChem (CID 171157924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).