(2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid

C27H28O12 — CID 129184180

IUPAC(2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H]5CCC5(C2)C[C@]314
InChIInChI=1S/C27H28O12/c1-36-14-3-2-12-10-25-6-5-17(25)27(35)7-4-15(22-26(27,11-25)20(12)21(14)39-22)37-19(31)8-13(28)24(34)38-16(23(32)33)9-18(29)30/h2-4,13,16-17,22,28,35H,5-11H2,1H3,(H,29,30)(H,32,33)/t13-,16+,17+,22-,25?,26-,27+/m0/s1
InChIKeyGTDKOMQRJSKGCW-LBOJIKJUSA-N
MW544.51 g/mol
LogP0.83
Rot. Bonds9

About (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid

(2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid (PubChem CID 129184180) has the molecular formula C27H28O12 and a molecular weight of 544.51 g/mol. Its IUPAC name is (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid.

Molecular Properties

Compound Name(2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
PubChem CID129184180
Molecular FormulaC27H28O12
Molecular Weight544.51 g/mol
Exact Mass544.16
IUPAC Name(2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H]5CCC5(C2)C[C@]314
InChIInChI=1S/C27H28O12/c1-36-14-3-2-12-10-25-6-5-17(25)27(35)7-4-15(22-26(27,11-25)20(12)21(14)39-22)37-19(31)8-13(28)24(34)38-16(23(32)33)9-18(29)30/h2-4,13,16-17,22,28,35H,5-11H2,1H3,(H,29,30)(H,32,33)/t13-,16+,17+,22-,25?,26-,27+/m0/s1
InChIKeyGTDKOMQRJSKGCW-LBOJIKJUSA-N
XLogP0.83
TPSA186.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid with MolForge

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Related Compounds

(2R)-2-[(2S)-2-hydroxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid
CID 129183725
(2S)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-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 140789331
(2S)-2-[(2S)-2-[(2S)-2-hydroxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 129183886
(2R)-2-[(2R,3R)-4-[[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-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 129211227
(2R)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-oxobutanoyl]oxybutanedioic acid
CID 140789441
(2R)-2-[(2S)-2-[(3S)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxybutanedioic acid
CID 140789063
(2S)-2-[(2S)-2-[(2S)-2-[(3S)-3-carboxy-3-hydroxypropanoyl]oxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 129183939
(2S)-2-[(2S)-4-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-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-oxobutanoyl]oxybutanedioic acid
CID 140789313
(2R)-2-[(2S,6S)-6-carboxy-6-hydroxy-2-[2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxoethyl]-4-oxohexanoyl]oxybutanedioic acid
CID 129184596
(2R,3R)-4-[(1S)-3-[[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-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 140789311
(2S)-2-acetyloxy-4-[[(1S,5S,13R,17R)-17-hydroxy-10-methoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
CID 129211495
(2S)-2-[(2S)-2-[(2S)-4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-[(2R,3R)-3-carboxy-2,3-dihydroxypropanoyl]oxy-4-oxobutanoyl]oxypropanoyl]oxybutanedioic acid
CID 122671061

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid?
The IUPAC name of (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid (CID 129184180) is (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid.
What is the SMILES notation for (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid?
The canonical SMILES for (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](O)C(=O)O[C@H](CC(=O)O)C(=O)O)=CC[C@@]4(O)[C@@H]5CCC5(C2)C[C@]314.
What is the InChIKey of (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid?
The InChIKey is GTDKOMQRJSKGCW-LBOJIKJUSA-N. The full InChI is InChI=1S/C27H28O12/c1-36-14-3-2-12-10-25-6-5-17(25)27(35)7-4-15(22-26(27,11-25)20(12)21(14)39-22)37-19(31)8-13(28)24(34)38-16(23(32)33)9-18(29)30/h2-4,13,16-17,22,28,35H,5-11H2,1H3,(H,29,30)(H,32,33)/t13-,16+,17+,22-,25?,26-,27+/m0/s1.
What are the key properties of (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid?
(2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid has a molecular weight of 544.51 g/mol, XLogP of 0.83, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-2-hydroxy-4-[[(4R,5R,9R,17S)-5-hydroxy-12-methoxy-10-oxahexacyclo[13.3.1.01,4.05,17.09,17.011,16]nonadeca-7,11,13,15-tetraen-8-yl]oxy]-4-oxobutanoyl]oxybutanedioic acid is sourced from PubChem (CID 129184180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).