[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate

C36H53NO5 — CID 122670990

About [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate (PubChem CID 122670990) has the molecular formula C36H53NO5 and a molecular weight of 579.82 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate
• PubChem CID: 122670990
• Molecular Formula: C36H53NO5
• Molecular Weight: 579.82 g/mol
• Exact Mass: 579.39
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C36H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)41-29-22-23-36(39)30-26-27-20-21-28(40-3)33-32(27)35(36,34(29)42-33)24-25-37(30)2/h11-12,20-22,30,34,39H,4-10,13-19,23-26H2,1-3H3/b12-11-/t30-,34+,35+,36-/m1/s1
• InChIKey: MCMPIYWUGZZGOD-SUERTPOHSA-N
• XLogP: 7.55
• TPSA: 68.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.82
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate (CID 122670990) is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate?

The InChIKey is MCMPIYWUGZZGOD-SUERTPOHSA-N. The full InChI is InChI=1S/C36H53NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)41-29-22-23-36(39)30-26-27-20-21-28(40-3)33-32(27)35(36,34(29)42-33)24-25-37(30)2/h11-12,20-22,30,34,39H,4-10,13-19,23-26H2,1-3H3/b12-11-/t30-,34+,35+,36-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate?

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate has a molecular weight of 579.82 g/mol, XLogP of 7.55, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-octadec-9-enoate is sourced from PubChem (CID 122670990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).