[(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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid

C30H31F3N2O9 — CID 122670524

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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid

[(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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 122670524) has the molecular formula C30H31F3N2O9 and a molecular weight of 620.58 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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid.

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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid
• PubChem CID: 122670524
• Molecular Formula: C30H31F3N2O9
• Molecular Weight: 620.58 g/mol
• Exact Mass: 620.20
• 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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid
• SMILES: CC(NC(=O)[C@@H](O)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.O=C(O)C(F)(F)F
• InChI: InChI=1S/C28H30N2O7.C2HF3O2/c1-15(29-25(33)22(32)16-6-4-3-5-7-16)26(34)36-19-10-11-28(35)20-14-17-8-9-18(31)23-21(17)27(28,24(19)37-23)12-13-30(20)2;3-2(4,5)1(6)7/h3-10,15,20,22,24,31-32,35H,11-14H2,1-2H3,(H,29,33);(H,6,7)/t15?,20-,22+,24+,27+,28-;/m1./s1
• InChIKey: LZBVAYGJFYFYHQ-UGHRUIOMSA-N
• XLogP: 2.08
• TPSA: 165.86 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid?

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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid (CID 122670524) 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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid.

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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid?

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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid is CC(NC(=O)[C@@H](O)c1ccccc1)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.O=C(O)C(F)(F)F.

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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid?

The InChIKey is LZBVAYGJFYFYHQ-UGHRUIOMSA-N. The full InChI is InChI=1S/C28H30N2O7.C2HF3O2/c1-15(29-25(33)22(32)16-6-4-3-5-7-16)26(34)36-19-10-11-28(35)20-14-17-8-9-18(31)23-21(17)27(28,24(19)37-23)12-13-30(20)2;3-2(4,5)1(6)7/h3-10,15,20,22,24,31-32,35H,11-14H2,1-2H3,(H,29,33);(H,6,7)/t15?,20-,22+,24+,27+,28-;/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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid?

[(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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 620.58 g/mol, XLogP of 2.08, 5 rotatable bonds, 5 hydrogen bond donors, and 9 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] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122670524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).