(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

C25H28O9 — CID 129211495

IUPAC(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
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(C)=O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314
InChIInChI=1S/C25H28O9/c1-12-6-8-24-20-14-4-5-16(31-3)21(20)34-22(24)17(7-9-25(24,30)15(12)10-14)33-19(27)11-18(23(28)29)32-13(2)26/h4-5,7,12,15,18,22,30H,6,8-11H2,1-3H3,(H,28,29)/t12?,15-,18-,22-,24-,25+/m0/s1
InChIKeyPYWMMEQSGTWAKH-BEHDJICCSA-N
MW472.49 g/mol
LogP2.26
Rot. Bonds6

About (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

(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 (PubChem CID 129211495) has the molecular formula C25H28O9 and a molecular weight of 472.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129211495
Molecular FormulaC25H28O9
Molecular Weight472.49 g/mol
Exact Mass472.17
IUPAC Name(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
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(C)=O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314
InChIInChI=1S/C25H28O9/c1-12-6-8-24-20-14-4-5-16(31-3)21(20)34-22(24)17(7-9-25(24,30)15(12)10-14)33-19(27)11-18(23(28)29)32-13(2)26/h4-5,7,12,15,18,22,30H,6,8-11H2,1-3H3,(H,28,29)/t12?,15-,18-,22-,24-,25+/m0/s1
InChIKeyPYWMMEQSGTWAKH-BEHDJICCSA-N
XLogP2.26
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c3c1O[C@H]1C(OC(=O)C[C@H](OC(C)=O)C(=O)O)=CC[C@@]4(O)[C@@H](C2)C(C)CC[C@]314.
What is the InChIKey of (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?
The InChIKey is PYWMMEQSGTWAKH-BEHDJICCSA-N. The full InChI is InChI=1S/C25H28O9/c1-12-6-8-24-20-14-4-5-16(31-3)21(20)34-22(24)17(7-9-25(24,30)15(12)10-14)33-19(27)11-18(23(28)29)32-13(2)26/h4-5,7,12,15,18,22,30H,6,8-11H2,1-3H3,(H,28,29)/t12?,15-,18-,22-,24-,25+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 472.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129211495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).