[(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate

C20H36O14 — CID 129088809

About [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate

[(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate (PubChem CID 129088809) has the molecular formula C20H36O14 and a molecular weight of 500.49 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate.

Molecular Properties

• Compound Name: [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate
• PubChem CID: 129088809
• Molecular Formula: C20H36O14
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.21
• IUPAC Name: [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate
• SMILES: CCC(O)C(CC)C(=O)OCC1O[C@](O)(O[C@@H]2OC(CCO)[C@@H](O)C(O)C2O)C(O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C20H36O14/c1-3-8(9(22)4-2)18(29)31-7-11-13(24)15(26)17(28)20(30,33-11)34-19-16(27)14(25)12(23)10(32-19)5-6-21/h8-17,19,21-28,30H,3-7H2,1-2H3/t8?,9?,10?,11?,12-,13-,14?,15-,16?,17?,19+,20+/m1/s1
• InChIKey: NTJNWBJHCHCOPD-QHOHOXHMSA-N
• XLogP: -4.34
• TPSA: 236.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	-4.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate?

The IUPAC name of [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate (CID 129088809) is [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate.

What is the SMILES notation for [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate?

The canonical SMILES for [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate is CCC(O)C(CC)C(=O)OCC1O[C@](O)(O[C@@H]2OC(CCO)[C@@H](O)C(O)C2O)C(O)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate?

The InChIKey is NTJNWBJHCHCOPD-QHOHOXHMSA-N. The full InChI is InChI=1S/C20H36O14/c1-3-8(9(22)4-2)18(29)31-7-11-13(24)15(26)17(28)20(30,33-11)34-19-16(27)14(25)12(23)10(32-19)5-6-21/h8-17,19,21-28,30H,3-7H2,1-2H3/t8?,9?,10?,11?,12-,13-,14?,15-,16?,17?,19+,20+/m1/s1.

What are the key properties of [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate?

[(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate has a molecular weight of 500.49 g/mol, XLogP of -4.34, 10 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R,6S)-3,4,5,6-tetrahydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(2-hydroxyethyl)oxan-2-yl]oxyoxan-2-yl]methyl 2-ethyl-3-hydroxypentanoate is sourced from PubChem (CID 129088809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).