[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde

C31H39F3N2O10 — CID 158408866

About [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde

[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde (PubChem CID 158408866) has the molecular formula C31H39F3N2O10 and a molecular weight of 656.65 g/mol. Its IUPAC name is [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158408866
• Molecular Formula: C31H39F3N2O10
• Molecular Weight: 656.65 g/mol
• Exact Mass: 656.26
• IUPAC Name: [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)C[C@H](NC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.O=CC(F)(F)F
• InChI: InChI=1S/C29H38N2O9.C2HF3O/c1-14(2)12-18(30-25(34)15(3)32)27(36)38-16(4)26(35)39-20-8-9-29(37)21-13-17-6-7-19(33)23-22(17)28(29,24(20)40-23)10-11-31(21)5;3-2(4,5)1-6/h6-8,14-16,18,21,24,32-33,37H,9-13H2,1-5H3,(H,30,34);1H/t15-,16-,18-,21+,24-,28-,29+;/m0./s1
• InChIKey: GZAWIQKCHQSODY-ANCILETQSA-N
• XLogP: 1.80
• TPSA: 171.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.65
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde (CID 158408866) is [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde is CC(C)C[C@H](NC(=O)[C@H](C)O)C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5.O=CC(F)(F)F.

What is the InChIKey of [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde?

The InChIKey is GZAWIQKCHQSODY-ANCILETQSA-N. The full InChI is InChI=1S/C29H38N2O9.C2HF3O/c1-14(2)12-18(30-25(34)15(3)32)27(36)38-16(4)26(35)39-20-8-9-29(37)21-13-17-6-7-19(33)23-22(17)28(29,24(20)40-23)10-11-31(21)5;3-2(4,5)1-6/h6-8,14-16,18,21,24,32-33,37H,9-13H2,1-5H3,(H,30,34);1H/t15-,16-,18-,21+,24-,28-,29+;/m0./s1.

What are the key properties of [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde?

[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde has a molecular weight of 656.65 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158408866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).