[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate

C37H55NO5 — CID 122683533

About [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate

[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate (PubChem CID 122683533) has the molecular formula C37H55NO5 and a molecular weight of 593.85 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate
• PubChem CID: 122683533
• Molecular Formula: C37H55NO5
• Molecular Weight: 593.85 g/mol
• Exact Mass: 593.41
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C37H55NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(40)42-30-23-24-37(41)31-27-28-21-22-29(39)34-33(28)36(37,35(30)43-34)25-26-38(31)2/h10-11,21-23,31,35,39,41H,3-9,12-20,24-27H2,1-2H3/b11-10-/t31-,35+,36+,37-/m1/s1
• InChIKey: NVGFJIYFNDUXJP-HNAPBYROSA-N
• XLogP: 8.03
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.85
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	2
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,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate (CID 122683533) is [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate?

The InChIKey is NVGFJIYFNDUXJP-HNAPBYROSA-N. The full InChI is InChI=1S/C37H55NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-32(40)42-30-23-24-37(41)31-27-28-21-22-29(39)34-33(28)36(37,35(30)43-34)25-26-38(31)2/h10-11,21-23,31,35,39,41H,3-9,12-20,24-27H2,1-2H3/b11-10-/t31-,35+,36+,37-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate?

[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate has a molecular weight of 593.85 g/mol, XLogP of 8.03, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 122683533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).