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

C26H31NO11 — CID 129199759

IUPAC(2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid
SMILESCc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(C(=O)C[C@H](O)C(=O)O)CC=C(OC(=O)C[C@H](O)C(=O)O)C3O2
InChIInChI=1S/C26H31NO11/c1-12-4-5-14(28)21-20(12)26-8-9-27(3)13(2)25(26,18(31)10-15(29)23(33)34)7-6-17(22(26)38-21)37-19(32)11-16(30)24(35)36/h4-6,13,15-16,22,28-30H,7-11H2,1-3H3,(H,33,34)(H,35,36)/t13-,15+,16+,22?,25+,26?/m1/s1
InChIKeyRFWIJZMHJAAHEH-CDTSJXNASA-N
MW533.53 g/mol
LogP0.48
Rot. Bonds8

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

(2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid (PubChem CID 129199759) has the molecular formula C26H31NO11 and a molecular weight of 533.53 g/mol. Its IUPAC name is (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid
PubChem CID129199759
Molecular FormulaC26H31NO11
Molecular Weight533.53 g/mol
Exact Mass533.19
IUPAC Name(2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid
SMILESCc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(C(=O)C[C@H](O)C(=O)O)CC=C(OC(=O)C[C@H](O)C(=O)O)C3O2
InChIInChI=1S/C26H31NO11/c1-12-4-5-14(28)21-20(12)26-8-9-27(3)13(2)25(26,18(31)10-15(29)23(33)34)7-6-17(22(26)38-21)37-19(32)11-16(30)24(35)36/h4-6,13,15-16,22,28-30H,7-11H2,1-3H3,(H,33,34)(H,35,36)/t13-,15+,16+,22?,25+,26?/m1/s1
InChIKeyRFWIJZMHJAAHEH-CDTSJXNASA-N
XLogP0.48
TPSA191.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.53
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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

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Related Compounds

(2S)-4-[[3-[[(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]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 129211352
(2S)-4-[[3-[(4a,9-dihydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl)oxy]-3-oxopropyl]amino]-2-hydroxy-4-oxobutanoic acid
CID 145323012
(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
[(4R,4aS,7aR,12bS)-9-hydroxy-4a-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
CID 122683702
(4S)-5-[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-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-[[(3S)-3-carboxy-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 129200044
(2S)-2-[(2S)-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]-6-[[(2S)-2-hydroxypropanoyl]amino]-4-oxohexanoyl]oxypropanoic acid
CID 129184540
(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
[(4R,4aS,7aR,12bS)-9-hydroxy-3,4,12-trimethyl-4a-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyloxy]-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 122683546
(2R)-2-[[(2S)-2-[4-[[(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]-4-oxobutanoyl]oxypropanoyl]amino]butanedioic acid
CID 129183998
(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
(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-oxobutanoic acid;[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetate;hydrochloride
CID 159953068
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid (CID 129199759) is (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid is Cc1ccc(O)c2c1C13CCN(C)[C@H](C)[C@]1(C(=O)C[C@H](O)C(=O)O)CC=C(OC(=O)C[C@H](O)C(=O)O)C3O2.
What is the InChIKey of (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid?
The InChIKey is RFWIJZMHJAAHEH-CDTSJXNASA-N. The full InChI is InChI=1S/C26H31NO11/c1-12-4-5-14(28)21-20(12)26-8-9-27(3)13(2)25(26,18(31)10-15(29)23(33)34)7-6-17(22(26)38-21)37-19(32)11-16(30)24(35)36/h4-6,13,15-16,22,28-30H,7-11H2,1-3H3,(H,33,34)(H,35,36)/t13-,15+,16+,22?,25+,26?/m1/s1.
What are the key properties of (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid?
(2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid has a molecular weight of 533.53 g/mol, XLogP of 0.48, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(4R,4aS)-7-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-9-hydroxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-4a-yl]-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 129199759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).