(3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

C26H29F3N2O10 — CID 161362803

About (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde

(3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 161362803) has the molecular formula C26H29F3N2O10 and a molecular weight of 586.52 g/mol. Its IUPAC name is (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161362803
• Molecular Formula: C26H29F3N2O10
• Molecular Weight: 586.52 g/mol
• Exact Mass: 586.18
• IUPAC Name: (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCNC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@H]1C5.O=CC(F)(F)F
• InChI: InChI=1S/C24H28N2O9.C2HF3O/c1-26-9-7-23-19-12-2-3-13(27)20(19)35-21(23)15(4-6-24(23,33)16(26)10-12)34-18(31)5-8-25-22(32)14(28)11-17(29)30;3-2(4,5)1-6/h2-4,14,16,21,27-28,33H,5-11H2,1H3,(H,25,32)(H,29,30);1H/t14-,16+,21-,23-,24+;/m0./s1
• InChIKey: VPKFWFCFHOQMQW-KYJIQIAGSA-N
• XLogP: 0.30
• TPSA: 182.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.52
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde (CID 161362803) is (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)CCNC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@H]1C5.O=CC(F)(F)F.

What is the InChIKey of (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is VPKFWFCFHOQMQW-KYJIQIAGSA-N. The full InChI is InChI=1S/C24H28N2O9.C2HF3O/c1-26-9-7-23-19-12-2-3-13(27)20(19)35-21(23)15(4-6-24(23,33)16(26)10-12)34-18(31)5-8-25-22(32)14(28)11-17(29)30;3-2(4,5)1-6/h2-4,14,16,21,27-28,33H,5-11H2,1H3,(H,25,32)(H,29,30);1H/t14-,16+,21-,23-,24+;/m0./s1.

What are the key properties of (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde?

(3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 586.52 g/mol, XLogP of 0.30, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[3-[[(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]-3-oxopropyl]amino]-3-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161362803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).