4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

C20H32O7 — CID 142437250

IUPAC4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H](O)/C=C\C(=O)O1
InChIInChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/b13-11-/t15-,16-,17+/m1/s1
InChIKeyFHTCEVVYDAAWIA-UKHAXTBBSA-N
MW384.47 g/mol
LogP3.14
Rot. Bonds4

About 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid

4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (PubChem CID 142437250) has the molecular formula C20H32O7 and a molecular weight of 384.47 g/mol. Its IUPAC name is 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
PubChem CID142437250
Molecular FormulaC20H32O7
Molecular Weight384.47 g/mol
Exact Mass384.21
IUPAC Name4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
SMILESC[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H](O)/C=C\C(=O)O1
InChIInChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/b13-11-/t15-,16-,17+/m1/s1
InChIKeyFHTCEVVYDAAWIA-UKHAXTBBSA-N
XLogP3.14
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid (CID 142437250) is 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is C[C@@H]1CCCCCCCCC[C@H](OC(=O)CCC(=O)O)[C@H](O)/C=C\C(=O)O1.
What is the InChIKey of 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
The InChIKey is FHTCEVVYDAAWIA-UKHAXTBBSA-N. The full InChI is InChI=1S/C20H32O7/c1-15-9-7-5-3-2-4-6-8-10-17(16(21)11-13-19(24)26-15)27-20(25)14-12-18(22)23/h11,13,15-17,21H,2-10,12,14H2,1H3,(H,22,23)/b13-11-/t15-,16-,17+/m1/s1.
What are the key properties of 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid?
4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid has a molecular weight of 384.47 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3Z,5R,6S,16R)-5-hydroxy-16-methyl-2-oxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid is sourced from PubChem (CID 142437250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).