[(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C47H58N2O9 — CID 6669486

About [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone

[(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 6669486) has the molecular formula C47H58N2O9 and a molecular weight of 794.99 g/mol. Its IUPAC name is [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

• Compound Name: [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• PubChem CID: 6669486
• Molecular Formula: C47H58N2O9
• Molecular Weight: 794.99 g/mol
• Exact Mass: 794.41
• IUPAC Name: [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
• SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C1=C[C@@H](c2coc3ccccc23)C[C@@H](OCCCCO)O1
• InChI: InChI=1S/C47H58N2O9/c1-6-29-27-48-15-13-30-21-41(52-2)43(54-4)25-35(30)38(48)19-32(29)20-39-36-26-44(55-5)42(53-3)22-31(36)14-16-49(39)47(51)45-23-33(24-46(58-45)56-18-10-9-17-50)37-28-57-40-12-8-7-11-34(37)40/h7-8,11-12,21-23,25-26,28-29,32-33,38-39,46,50H,6,9-10,13-20,24,27H2,1-5H3/t29-,32+,33+,38-,39+,46-/m0/s1
• InChIKey: XWDBEMNVPDOUEX-JXSUXZDZSA-N
• XLogP: 8.13
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.99
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
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 [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The IUPAC name of [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 6669486) is [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

What is the SMILES notation for [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The canonical SMILES for [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)C1=C[C@@H](c2coc3ccccc23)C[C@@H](OCCCCO)O1.

What is the InChIKey of [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

The InChIKey is XWDBEMNVPDOUEX-JXSUXZDZSA-N. The full InChI is InChI=1S/C47H58N2O9/c1-6-29-27-48-15-13-30-21-41(52-2)43(54-4)25-35(30)38(48)19-32(29)20-39-36-26-44(55-5)42(53-3)22-31(36)14-16-49(39)47(51)45-23-33(24-46(58-45)56-18-10-9-17-50)37-28-57-40-12-8-7-11-34(37)40/h7-8,11-12,21-23,25-26,28-29,32-33,38-39,46,50H,6,9-10,13-20,24,27H2,1-5H3/t29-,32+,33+,38-,39+,46-/m0/s1.

What are the key properties of [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone?

[(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 794.99 g/mol, XLogP of 8.13, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S)-4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-[(1R)-1-[[(2R,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 6669486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).