(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid

C26H33NO10 — CID 129176935

IUPAC(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid
SMILESCc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](OC(=O)[C@H](C)O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C26H33NO10/c1-13-5-6-16(12-28)21-20(13)25-9-10-27(4)15(3)26(25,34)8-7-17(22(25)37-21)35-19(30)11-18(23(31)32)36-24(33)14(2)29/h5-7,14-15,18,22,28-29,34H,8-12H2,1-4H3,(H,31,32)/t14-,15+,18-,22-,25-,26+/m0/s1
InChIKeyAFXNTTUDLBQITO-BSYUDDROSA-N
MW519.55 g/mol
LogP0.54
Rot. Bonds7

About (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid (PubChem CID 129176935) has the molecular formula C26H33NO10 and a molecular weight of 519.55 g/mol. Its IUPAC name is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid
PubChem CID129176935
Molecular FormulaC26H33NO10
Molecular Weight519.55 g/mol
Exact Mass519.21
IUPAC Name(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid
SMILESCc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](OC(=O)[C@H](C)O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C26H33NO10/c1-13-5-6-16(12-28)21-20(13)25-9-10-27(4)15(3)26(25,34)8-7-17(22(25)37-21)35-19(30)11-18(23(31)32)36-24(33)14(2)29/h5-7,14-15,18,22,28-29,34H,8-12H2,1-4H3,(H,31,32)/t14-,15+,18-,22-,25-,26+/m0/s1
InChIKeyAFXNTTUDLBQITO-BSYUDDROSA-N
XLogP0.54
TPSA163.06 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.55
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-hydroxy-4-oxobutanoic acid;methane;hydrochloride
CID 161166934
(2R,3R)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 129176944
(2S)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid;methane;2,2,2-trifluoroacetaldehyde
CID 162026592
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid;2,2,2-trifluoroacetaldehyde
CID 161344161
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-(2-methylpropanoyloxy)-4-oxobutanoic acid
CID 122682321
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] hexadecanoate;methane
CID 158196986
(2S)-2-[(2S)-2-[(2S,5S)-2-[2-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxoethyl]-5-hydroxy-4-oxohexanoyl]oxypropanoyl]oxybutanedioic acid
CID 129183884
[(1S)-2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] (2S)-2-acetyloxypropanoate
CID 129176912
(4S)-5-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-4-amino-5-oxopentanoic acid
CID 129176882
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate
CID 129176924
(2R,3R)-4-[(1S)-3-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-carboxy-3-oxopropoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 129176990
(2R)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-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 129177019

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid (CID 129176935) is (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid is Cc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)C[C@H](OC(=O)[C@H](C)O)C(=O)O)[C@@H]3O2.
What is the InChIKey of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid?
The InChIKey is AFXNTTUDLBQITO-BSYUDDROSA-N. The full InChI is InChI=1S/C26H33NO10/c1-13-5-6-16(12-28)21-20(13)25-9-10-27(4)15(3)26(25,34)8-7-17(22(25)37-21)35-19(30)11-18(23(31)32)36-24(33)14(2)29/h5-7,14-15,18,22,28-29,34H,8-12H2,1-4H3,(H,31,32)/t14-,15+,18-,22-,25-,26+/m0/s1.
What are the key properties of (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid?
(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid has a molecular weight of 519.55 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2S)-2-hydroxypropanoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 129176935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).