(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

C23H29NO9 — CID 129176944

IUPAC(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
SMILESCc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C23H29NO9/c1-11-4-5-13(10-25)18-15(11)22-8-9-24(3)12(2)23(22,31)7-6-14(19(22)33-18)32-21(30)17(27)16(26)20(28)29/h4-6,12,16-17,19,25-27,31H,7-10H2,1-3H3,(H,28,29)/t12-,16-,17-,19+,22+,23-/m1/s1
InChIKeyFOIDEZFTNOMHIC-MGGAFMSYSA-N
MW463.48 g/mol
LogP-0.42
Rot. Bonds5

About (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

(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 (PubChem CID 129176944) has the molecular formula C23H29NO9 and a molecular weight of 463.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129176944
Molecular FormulaC23H29NO9
Molecular Weight463.48 g/mol
Exact Mass463.18
IUPAC Name(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
SMILESCc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)[C@@H]3O2
InChIInChI=1S/C23H29NO9/c1-11-4-5-13(10-25)18-15(11)22-8-9-24(3)12(2)23(22,31)7-6-14(19(22)33-18)32-21(30)17(27)16(26)20(28)29/h4-6,12,16-17,19,25-27,31H,7-10H2,1-3H3,(H,28,29)/t12-,16-,17-,19+,22+,23-/m1/s1
InChIKeyFOIDEZFTNOMHIC-MGGAFMSYSA-N
XLogP-0.42
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.48
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (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 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
(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
(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] hexadecanoate;methane
CID 158196986
[(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
[(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
(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)-1-[(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-1-oxopropan-2-yl] (Z)-octadec-9-enoate
CID 129176918
(2S)-2-[(2R,3R)-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]-2,3-dihydroxy-4-oxobutanoyl]oxybutanedioic acid
CID 129176988
(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
(3S)-4-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl]oxy-3-hydroxy-4-oxobutanoic acid
CID 129183759
[(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] (2R)-2-hydroxy-2-phenylacetate
CID 122681483

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(CO)c2c1[C@]13CCN(C)[C@H](C)[C@]1(O)CC=C(OC(=O)[C@H](O)[C@@H](O)C(=O)O)[C@@H]3O2.
What is the InChIKey of (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?
The InChIKey is FOIDEZFTNOMHIC-MGGAFMSYSA-N. The full InChI is InChI=1S/C23H29NO9/c1-11-4-5-13(10-25)18-15(11)22-8-9-24(3)12(2)23(22,31)7-6-14(19(22)33-18)32-21(30)17(27)16(26)20(28)29/h4-6,12,16-17,19,25-27,31H,7-10H2,1-3H3,(H,28,29)/t12-,16-,17-,19+,22+,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.48 g/mol, XLogP of -0.42, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129176944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).