(3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde

C28H32F3NO9 — CID 158470520

About (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde

(3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158470520) has the molecular formula C28H32F3NO9 and a molecular weight of 583.56 g/mol. Its IUPAC name is (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158470520
• Molecular Formula: C28H32F3NO9
• Molecular Weight: 583.56 g/mol
• Exact Mass: 583.20
• IUPAC Name: (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)C(=O)C[C@@H](CC(=O)O)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/C26H31NO8.C2HF3O/c1-13(2)17(29)10-15(12-20(30)31)24(32)34-18-6-7-26(33)19-11-14-4-5-16(28)22-21(14)25(26,23(18)35-22)8-9-27(19)3;3-2(4,5)1-6/h4-6,13,15,19,23,28,33H,7-12H2,1-3H3,(H,30,31);1H/t15-,19+,23-,25-,26+;/m0./s1
• InChIKey: HGHFFNDDSPJQEP-JTNMRGITSA-N
• XLogP: 2.67
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde (CID 158470520) is (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde is CC(C)C(=O)C[C@@H](CC(=O)O)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 (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is HGHFFNDDSPJQEP-JTNMRGITSA-N. The full InChI is InChI=1S/C26H31NO8.C2HF3O/c1-13(2)17(29)10-15(12-20(30)31)24(32)34-18-6-7-26(33)19-11-14-4-5-16(28)22-21(14)25(26,23(18)35-22)8-9-27(19)3;3-2(4,5)1-6/h4-6,13,15,19,23,28,33H,7-12H2,1-3H3,(H,30,31);1H/t15-,19+,23-,25-,26+;/m0./s1.

What are the key properties of (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde?

(3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 583.56 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-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]oxycarbonyl]-6-methyl-5-oxoheptanoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158470520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).