[(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate

C40H46N2O7 — CID 58459962

About [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate

[(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate (PubChem CID 58459962) has the molecular formula C40H46N2O7 and a molecular weight of 666.82 g/mol. Its IUPAC name is [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate.

Molecular Properties

• Compound Name: [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate
• PubChem CID: 58459962
• Molecular Formula: C40H46N2O7
• Molecular Weight: 666.82 g/mol
• Exact Mass: 666.33
• IUPAC Name: [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate
• SMILES: CN1CC[C@]23c4c5ccc(O)c4OC2C(OC(=O)CCC/C=C2\CC[C@@]4(O)[C@H]6Cc7ccc(CO)c8c7[C@@]4(CCN6C)C2O8)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C40H46N2O7/c1-41-17-15-38-26-10-12-29(37(38)49-35-28(44)11-9-23(32(35)38)19-27(26)41)47-31(45)6-4-3-5-22-13-14-40(46)30-20-24-7-8-25(21-43)34-33(24)39(40,36(22)48-34)16-18-42(30)2/h5,7-12,26-27,29-30,36-37,43-44,46H,3-4,6,13-21H2,1-2H3/b22-5+/t26-,27+,29?,30+,36?,37?,38-,39-,40+/m0/s1
• InChIKey: IVROUYUNTHQPGY-DPUAOTKRSA-N
• XLogP: 3.82
• TPSA: 111.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.82
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate?

The IUPAC name of [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate (CID 58459962) is [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate.

What is the SMILES notation for [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate?

The canonical SMILES for [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate is CN1CC[C@]23c4c5ccc(O)c4OC2C(OC(=O)CCC/C=C2\CC[C@@]4(O)[C@H]6Cc7ccc(CO)c8c7[C@@]4(CCN6C)C2O8)C=C[C@H]3[C@H]1C5.

What is the InChIKey of [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate?

The InChIKey is IVROUYUNTHQPGY-DPUAOTKRSA-N. The full InChI is InChI=1S/C40H46N2O7/c1-41-17-15-38-26-10-12-29(37(38)49-35-28(44)11-9-23(32(35)38)19-27(26)41)47-31(45)6-4-3-5-22-13-14-40(46)30-20-24-7-8-25(21-43)34-33(24)39(40,36(22)48-34)16-18-42(30)2/h5,7-12,26-27,29-30,36-37,43-44,46H,3-4,6,13-21H2,1-2H3/b22-5+/t26-,27+,29?,30+,36?,37?,38-,39-,40+/m0/s1.

What are the key properties of [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate?

[(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate has a molecular weight of 666.82 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (5E)-5-[(4R,4aS,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ylidene]pentanoate is sourced from PubChem (CID 58459962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).