1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate

C40H56N8O10 — CID 159727156

About 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate

1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate (PubChem CID 159727156) has the molecular formula C40H56N8O10 and a molecular weight of 808.93 g/mol. Its IUPAC name is 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate
• PubChem CID: 159727156
• Molecular Formula: C40H56N8O10
• Molecular Weight: 808.93 g/mol
• Exact Mass: 808.41
• IUPAC Name: 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(=O)CC(C)=O)C1
• InChI: InChI=1S/C40H56N8O10/c1-5-56-38(53)47-15-16-48(26(22-47)20-45-36(52)25(7-6-13-43-37(41)42)18-27(50)21-44-32(51)17-23(2)49)39(54)57-31-11-9-28-29-19-24-8-10-30(55-4)34-33(24)40(28,35(31)58-34)12-14-46(29)3/h8,10-11,25-26,28-29,35H,5-7,9,12-22H2,1-4H3,(H,44,51)(H,45,52)(H4,41,42,43)/t25-,26?,28?,29-,35-,40+/m1/s1
• InChIKey: RKHVWRMFYHNWJD-WRBOSQARSA-N
• XLogP: 0.98
• TPSA: 237.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.93
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate?

The IUPAC name of 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate (CID 159727156) is 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate?

The canonical SMILES for 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate is CCOC(=O)N1CCN(C(=O)OC2=CCC3[C@H]4Cc5ccc(OC)c6c5[C@@]3(CCN4C)[C@@H]2O6)C(CNC(=O)[C@H](CCCN=C(N)N)CC(=O)CNC(=O)CC(C)=O)C1.

What is the InChIKey of 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate?

The InChIKey is RKHVWRMFYHNWJD-WRBOSQARSA-N. The full InChI is InChI=1S/C40H56N8O10/c1-5-56-38(53)47-15-16-48(26(22-47)20-45-36(52)25(7-6-13-43-37(41)42)18-27(50)21-44-32(51)17-23(2)49)39(54)57-31-11-9-28-29-19-24-8-10-30(55-4)34-33(24)40(28,35(31)58-34)12-14-46(29)3/h8,10-11,25-26,28-29,35H,5-7,9,12-22H2,1-4H3,(H,44,51)(H,45,52)(H4,41,42,43)/t25-,26?,28?,29-,35-,40+/m1/s1.

What are the key properties of 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate?

1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 808.93 g/mol, XLogP of 0.98, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(4R,7aS,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-ethyl 2-[[[(2R)-2-[3-(diaminomethylideneamino)propyl]-4-oxo-5-(3-oxobutanoylamino)pentanoyl]amino]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 159727156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).