[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate

C30H34N2O6 — CID 122682297

About [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate (PubChem CID 122682297) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
• PubChem CID: 122682297
• Molecular Formula: C30H34N2O6
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.24
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate
• SMILES: C[C@H](NC(=O)[C@@H](C)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5
• InChI: InChI=1S/C30H34N2O6/c1-17(19-7-5-4-6-8-19)27(34)31-18(2)28(35)37-22-11-12-30(36)23-15-20-9-10-21(16-33)25-24(20)29(30,26(22)38-25)13-14-32(23)3/h4-11,17-18,23,26,33,36H,12-16H2,1-3H3,(H,31,34)/t17-,18-,23+,26-,29-,30+/m0/s1
• InChIKey: GCERUHWVBULUGW-XRXDVWOASA-N
• XLogP: 2.31
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate (CID 122682297) is [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate is C[C@H](NC(=O)[C@@H](C)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(CO)c5c4[C@@]2(CCN3C)[C@H]1O5.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate?

The InChIKey is GCERUHWVBULUGW-XRXDVWOASA-N. The full InChI is InChI=1S/C30H34N2O6/c1-17(19-7-5-4-6-8-19)27(34)31-18(2)28(35)37-22-11-12-30(36)23-15-20-9-10-21(16-33)25-24(20)29(30,26(22)38-25)13-14-32(23)3/h4-11,17-18,23,26,33,36H,12-16H2,1-3H3,(H,31,34)/t17-,18-,23+,26-,29-,30+/m0/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate?

[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate has a molecular weight of 518.61 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-phenylpropanoyl]amino]propanoate is sourced from PubChem (CID 122682297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).