[(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate

C47H53N3O7 — CID 163169676

About [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate

[(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate (PubChem CID 163169676) has the molecular formula C47H53N3O7 and a molecular weight of 771.96 g/mol. Its IUPAC name is [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate.

Molecular Properties

• Compound Name: [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
• PubChem CID: 163169676
• Molecular Formula: C47H53N3O7
• Molecular Weight: 771.96 g/mol
• Exact Mass: 771.39
• IUPAC Name: [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate
• SMILES: CNCCOc1cc([C@H]2Oc3c(ccc4c3[C@@]3(CC[C@@H]([C@H](CCc5ccccc5)C5=CNC(N)C=C5)C3)Cc3cc(O)cc(OC)c3-4)[C@@H]2COC(C)=O)ccc1O
• InChI: InChI=1S/C47H53N3O7/c1-28(51)56-27-38-36-13-14-37-43-33(21-34(52)23-41(43)54-3)25-47(44(37)46(36)57-45(38)30-10-15-39(53)40(22-30)55-20-19-49-2)18-17-31(24-47)35(32-11-16-42(48)50-26-32)12-9-29-7-5-4-6-8-29/h4-8,10-11,13-16,21-23,26,31,35,38,42,45,49-50,52-53H,9,12,17-20,24-25,27,48H2,1-3H3/t31-,35+,38+,42?,45-,47-/m1/s1
• InChIKey: UVPWUVDTWVAQEG-OXSABUOXSA-N
• XLogP: 7.32
• TPSA: 144.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.96
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?

The IUPAC name of [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate (CID 163169676) is [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate.

What is the SMILES notation for [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?

The canonical SMILES for [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate is CNCCOc1cc([C@H]2Oc3c(ccc4c3[C@@]3(CC[C@@H]([C@H](CCc5ccccc5)C5=CNC(N)C=C5)C3)Cc3cc(O)cc(OC)c3-4)[C@@H]2COC(C)=O)ccc1O.

What is the InChIKey of [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?

The InChIKey is UVPWUVDTWVAQEG-OXSABUOXSA-N. The full InChI is InChI=1S/C47H53N3O7/c1-28(51)56-27-38-36-13-14-37-43-33(21-34(52)23-41(43)54-3)25-47(44(37)46(36)57-45(38)30-10-15-39(53)40(22-30)55-20-19-49-2)18-17-31(24-47)35(32-11-16-42(48)50-26-32)12-9-29-7-5-4-6-8-29/h4-8,10-11,13-16,21-23,26,31,35,38,42,45,49-50,52-53H,9,12,17-20,24-25,27,48H2,1-3H3/t31-,35+,38+,42?,45-,47-/m1/s1.

What are the key properties of [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate?

[(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate has a molecular weight of 771.96 g/mol, XLogP of 7.32, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,3'R,4R)-3'-[(1S)-1-(2-amino-1,2-dihydropyridin-5-yl)-3-phenylpropyl]-7-hydroxy-2-[4-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-9-methoxyspiro[2,5-dihydro-1H-naphtho[1,2-g][1]benzofuran-4,1'-cyclopentane]-1-yl]methyl acetate is sourced from PubChem (CID 163169676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).