bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc

C72H110N2O10Zn2 — CID 161383615

About bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc

bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc (PubChem CID 161383615) has the molecular formula C72H110N2O10Zn2 and a molecular weight of 1294.46 g/mol. Its IUPAC name is bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc.

Molecular Properties

• Compound Name: bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc
• PubChem CID: 161383615
• Molecular Formula: C72H110N2O10Zn2
• Molecular Weight: 1294.46 g/mol
• Exact Mass: 1290.67
• IUPAC Name: bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc
• SMILES: CCCCCCCCCCCCCCCCCC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(C)[C@@H]2C5.CCCCCCCCCCCCCCCCCC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(C)[C@@H]2C5.[Zn].[Zn]
• InChI: InChI=1S/2C36H55NO5.2Zn/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(39)42-36-23-22-28(38)34-35(36)24-25-37(2)30(36)26-27-20-21-29(40-3)33(41-34)32(27)35;;/h2*20-21,30,34H,4-19,22-26H2,1-3H3;;/t2*30-,34+,35+,36-;;/m11../s1
• InChIKey: VSAUTGYQMGZFKM-WGWBBSEZSA-N
• XLogP: 15.72
• TPSA: 130.14 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 36
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.46
LogP ≤ 5	15.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc?

The IUPAC name of bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc (CID 161383615) is bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc.

What is the SMILES notation for bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc?

The canonical SMILES for bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc is CCCCCCCCCCCCCCCCCC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(C)[C@@H]2C5.CCCCCCCCCCCCCCCCCC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(OC)ccc5c4[C@@]31CCN(C)[C@@H]2C5.[Zn].[Zn].

What is the InChIKey of bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc?

The InChIKey is VSAUTGYQMGZFKM-WGWBBSEZSA-N. The full InChI is InChI=1S/2C36H55NO5.2Zn/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(39)42-36-23-22-28(38)34-35(36)24-25-37(2)30(36)26-27-20-21-29(40-3)33(41-34)32(27)35;;/h2*20-21,30,34H,4-19,22-26H2,1-3H3;;/t2*30-,34+,35+,36-;;/m11../s1.

What are the key properties of bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc?

bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc has a molecular weight of 1294.46 g/mol, XLogP of 15.72, 36 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc is sourced from PubChem (CID 161383615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).