4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid

C31H50O18 — CID 162805437

About 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid

4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid (PubChem CID 162805437) has the molecular formula C31H50O18 and a molecular weight of 710.72 g/mol. Its IUPAC name is 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid
• PubChem CID: 162805437
• Molecular Formula: C31H50O18
• Molecular Weight: 710.72 g/mol
• Exact Mass: 710.30
• IUPAC Name: 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid
• SMILES: O=C(O)CCC(=O)OC[C@H]1O[C@@H](OC2CC3C(CC(O)CC3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2C2CCC(O)CC2)[C@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/C31H50O18/c32-10-19-23(38)25(40)27(42)30(48-19)46-17-8-14(34)7-16-15(17)9-18(29(45-16)12-1-3-13(33)4-2-12)47-31-28(43)26(41)24(39)20(49-31)11-44-22(37)6-5-21(35)36/h12-20,23-34,38-43H,1-11H2,(H,35,36)/t12?,13?,14?,15?,16?,17?,18?,19-,20-,23-,24-,25+,26?,27-,28-,29?,30-,31-/m1/s1
• InChIKey: PQQOIMKQQBFXNS-AAWKIRSPSA-N
• XLogP: -3.75
• TPSA: 291.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	710.72
LogP ≤ 5	-3.75
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid?

The IUPAC name of 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid (CID 162805437) is 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid.

What is the SMILES notation for 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid?

The canonical SMILES for 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid is O=C(O)CCC(=O)OC[C@H]1O[C@@H](OC2CC3C(CC(O)CC3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC2C2CCC(O)CC2)[C@H](O)C(O)[C@@H]1O.

What is the InChIKey of 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid?

The InChIKey is PQQOIMKQQBFXNS-AAWKIRSPSA-N. The full InChI is InChI=1S/C31H50O18/c32-10-19-23(38)25(40)27(42)30(48-19)46-17-8-14(34)7-16-15(17)9-18(29(45-16)12-1-3-13(33)4-2-12)47-31-28(43)26(41)24(39)20(49-31)11-44-22(37)6-5-21(35)36/h12-20,23-34,38-43H,1-11H2,(H,35,36)/t12?,13?,14?,15?,16?,17?,18?,19-,20-,23-,24-,25+,26?,27-,28-,29?,30-,31-/m1/s1.

What are the key properties of 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid?

4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid has a molecular weight of 710.72 g/mol, XLogP of -3.75, 11 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-3-yl]oxy]oxan-2-yl]methoxy]butanoic acid is sourced from PubChem (CID 162805437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).