4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid

C38H58O13 — CID 11967020

IUPAC4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid
SMILESC[C@H]1[C@@H](CC(O)(COC(=O)CCC(=O)O)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C38H58O13/c1-20-7-9-26-22(3)28(44-32-37(26)24(20)13-15-34(5,46-32)48-50-37)17-36(42,19-43-31(41)12-11-30(39)40)18-29-23(4)27-10-8-21(2)25-14-16-35(6)47-33(45-29)38(25,27)51-49-35/h20-29,32-33,42H,7-19H2,1-6H3,(H,39,40)/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,32-,33-,34-,35-,37-,38-/m1/s1
InChIKeyLKGRAXYPFZAARJ-WZVQRNPTSA-N
MW722.87 g/mol
LogP5.41
Rot. Bonds9

About 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid

4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid (PubChem CID 11967020) has the molecular formula C38H58O13 and a molecular weight of 722.87 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid
PubChem CID11967020
Molecular FormulaC38H58O13
Molecular Weight722.87 g/mol
Exact Mass722.39
IUPAC Name4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid
SMILESC[C@H]1[C@@H](CC(O)(COC(=O)CCC(=O)O)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C38H58O13/c1-20-7-9-26-22(3)28(44-32-37(26)24(20)13-15-34(5,46-32)48-50-37)17-36(42,19-43-31(41)12-11-30(39)40)18-29-23(4)27-10-8-21(2)25-14-16-35(6)47-33(45-29)38(25,27)51-49-35/h20-29,32-33,42H,7-19H2,1-6H3,(H,39,40)/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,32-,33-,34-,35-,37-,38-/m1/s1
InChIKeyLKGRAXYPFZAARJ-WZVQRNPTSA-N
XLogP5.41
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid (CID 11967020) is 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid is C[C@H]1[C@@H](CC(O)(COC(=O)CCC(=O)O)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid?
The InChIKey is LKGRAXYPFZAARJ-WZVQRNPTSA-N. The full InChI is InChI=1S/C38H58O13/c1-20-7-9-26-22(3)28(44-32-37(26)24(20)13-15-34(5,46-32)48-50-37)17-36(42,19-43-31(41)12-11-30(39)40)18-29-23(4)27-10-8-21(2)25-14-16-35(6)47-33(45-29)38(25,27)51-49-35/h20-29,32-33,42H,7-19H2,1-6H3,(H,39,40)/t20-,21-,22-,23-,24+,25+,26+,27+,28-,29-,32-,33-,34-,35-,37-,38-/m1/s1.
What are the key properties of 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid?
4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid has a molecular weight of 722.87 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 11967020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).