(3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid

C23H24O9 — CID 129211391

IUPAC(3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
SMILESCC(=O)O[C@@H](CC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3
InChIInChI=1S/C23H24O9/c1-11(24)30-16(10-17(26)27)21(28)31-15-6-8-23(29)13-3-2-7-22(23)18-12(9-13)4-5-14(25)19(18)32-20(15)22/h4-6,13,16,20,25,29H,2-3,7-10H2,1H3,(H,26,27)/t13-,16+,20+,22+,23-/m1/s1
InChIKeyISRPMIWWBDIEOD-QPDNVJQHSA-N
MW444.44 g/mol
LogP1.72
Rot. Bonds5

About (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid

(3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid (PubChem CID 129211391) has the molecular formula C23H24O9 and a molecular weight of 444.44 g/mol. Its IUPAC name is (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
PubChem CID129211391
Molecular FormulaC23H24O9
Molecular Weight444.44 g/mol
Exact Mass444.14
IUPAC Name(3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid
SMILESCC(=O)O[C@@H](CC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3
InChIInChI=1S/C23H24O9/c1-11(24)30-16(10-17(26)27)21(28)31-15-6-8-23(29)13-3-2-7-22(23)18-12(9-13)4-5-14(25)19(18)32-20(15)22/h4-6,13,16,20,25,29H,2-3,7-10H2,1H3,(H,26,27)/t13-,16+,20+,22+,23-/m1/s1
InChIKeyISRPMIWWBDIEOD-QPDNVJQHSA-N
XLogP1.72
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[(2S)-2-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-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 129184884
(2S)-2-[(2R,3R)-2,3-diacetyloxy-4-[[(1R,5S,13S,17S)-10,17-dihydroxy-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 129211217
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate
CID 129183468
(2S)-2-acetyloxy-4-[(1S)-2-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 129211503
(2S)-2-acetyloxy-4-[(1S)-2-[[(1R,5S,13S,17S)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 129211502
(2S)-2-amino-4-[(2S)-1-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid
CID 129184277
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2R)-2-hydroxy-2-phenylacetate
CID 129183801
(3S)-3-acetyloxy-4-[(1S)-2-[[(1S,2S,6R,14R)-2,9-dihydroxy-15-methyl-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-4,8,10,12(19)-tetraen-5-yl]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 122681253
1-O-[(1S,5R,13R,17R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 4-O-[(2S)-1-(2-methylpropoxy)-1-oxopropan-2-yl] (2S)-2-acetyloxybutanedioate
CID 129184093
[(2S)-1-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-1-oxopropan-2-yl] (2S)-2-amino-4-methylpentanoate
CID 129184111
(2R,3R)-4-[(1S)-2-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 129211763
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-[3-[[(2S)-2-hydroxypropanoyl]amino]propanoyloxy]propanoate
CID 129184802

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-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 129211391) is (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid is CC(=O)O[C@@H](CC(=O)O)C(=O)OC1=CC[C@@]2(O)[C@@H]3CCC[C@@]24c2c(ccc(O)c2O[C@@H]14)C3.
What is the InChIKey of (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid?
The InChIKey is ISRPMIWWBDIEOD-QPDNVJQHSA-N. The full InChI is InChI=1S/C23H24O9/c1-11(24)30-16(10-17(26)27)21(28)31-15-6-8-23(29)13-3-2-7-22(23)18-12(9-13)4-5-14(25)19(18)32-20(15)22/h4-6,13,16,20,25,29H,2-3,7-10H2,1H3,(H,26,27)/t13-,16+,20+,22+,23-/m1/s1.
What are the key properties of (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid?
(3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid has a molecular weight of 444.44 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetyloxy-4-[[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 129211391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).