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

C36H53NO4 — CID 122681939

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

[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate (PubChem CID 122681939) has the molecular formula C36H53NO4 and a molecular weight of 563.82 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate
• PubChem CID: 122681939
• Molecular Formula: C36H53NO4
• Molecular Weight: 563.82 g/mol
• Exact Mass: 563.40
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C36H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)40-29-22-23-36(39)30-26-28-21-20-27(2)33-32(28)35(36,34(29)41-33)24-25-37(30)3/h11-12,20-22,30,34,39H,4-10,13-19,23-26H2,1-3H3/b12-11+/t30-,34+,35+,36-/m1/s1
• InChIKey: BFTIUMLISOXXFA-NBYUGFRDSA-N
• XLogP: 7.85
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.82
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate (CID 122681939) is [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate.

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

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

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

The InChIKey is BFTIUMLISOXXFA-NBYUGFRDSA-N. The full InChI is InChI=1S/C36H53NO4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(38)40-29-22-23-36(39)30-26-28-21-20-27(2)33-32(28)35(36,34(29)41-33)24-25-37(30)3/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-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate?

[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate has a molecular weight of 563.82 g/mol, XLogP of 7.85, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-octadec-9-enoate is sourced from PubChem (CID 122681939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).