(3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

C23H24F3NO10 — CID 122670509

IUPAC(3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@H]1C5.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23NO8.C2HF3O2/c1-22-7-6-20-16-10-2-3-11(23)17(16)30-18(20)13(4-5-21(20,28)14(22)8-10)29-19(27)12(24)9-15(25)26;3-2(4,5)1(6)7/h2-4,12,14,18,23-24,28H,5-9H2,1H3,(H,25,26);(H,6,7)/t12-,14+,18-,20-,21+;/m0./s1
InChIKeyLPGHLRDRFSVCCQ-WNDSWBOFSA-N
MW531.44 g/mol
LogP0.68
Rot. Bonds4

About (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid

(3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 122670509) has the molecular formula C23H24F3NO10 and a molecular weight of 531.44 g/mol. Its IUPAC name is (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID122670509
Molecular FormulaC23H24F3NO10
Molecular Weight531.44 g/mol
Exact Mass531.14
IUPAC Name(3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@H]1C5.O=C(O)C(F)(F)F
InChIInChI=1S/C21H23NO8.C2HF3O2/c1-22-7-6-20-16-10-2-3-11(23)17(16)30-18(20)13(4-5-21(20,28)14(22)8-10)29-19(27)12(24)9-15(25)26;3-2(4,5)1(6)7/h2-4,12,14,18,23-24,28H,5-9H2,1H3,(H,25,26);(H,6,7)/t12-,14+,18-,20-,21+;/m0./s1
InChIKeyLPGHLRDRFSVCCQ-WNDSWBOFSA-N
XLogP0.68
TPSA174.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-[(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]oxy-3-hydroxy-4-oxobutanoic acid;methane
CID 158426003
[(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
(2S)-4-[[(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]-2-acetyloxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 122670643
(2S)-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]-2-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 122671477
(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
(2R)-2-[(2S)-4-[[(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]-2-hydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 122681415
(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
CID 122682060
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate
CID 160749315
(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
1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 129175376
[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride
CID 140789496
(3S)-4-[(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]oxy-3-amino-4-oxobutanoic acid;methane
CID 159932042

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid (CID 122670509) is (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](O)CC(=O)O)=CC[C@@]3(O)[C@H]1C5.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is LPGHLRDRFSVCCQ-WNDSWBOFSA-N. The full InChI is InChI=1S/C21H23NO8.C2HF3O2/c1-22-7-6-20-16-10-2-3-11(23)17(16)30-18(20)13(4-5-21(20,28)14(22)8-10)29-19(27)12(24)9-15(25)26;3-2(4,5)1(6)7/h2-4,12,14,18,23-24,28H,5-9H2,1H3,(H,25,26);(H,6,7)/t12-,14+,18-,20-,21+;/m0./s1.
What are the key properties of (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid?
(3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.44 g/mol, XLogP of 0.68, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(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-hydroxy-4-oxobutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122670509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).