[(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate

C40H68FNO10 — CID 118549098

IUPAC[(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate
SMILESCCCCOCC1O[C@@H](F)C(Nc2ccccc2)C(OCCCC)[C@@H]1O[C@@H]1OC(COCCCC)[C@H](OCCCC)C(OCCCC)C1OC(C)=O
InChIInChI=1S/C40H68FNO10/c1-7-12-22-44-27-31-34(46-24-14-9-3)37(48-26-16-11-5)38(49-29(6)43)40(51-31)52-35-32(28-45-23-13-8-2)50-39(41)33(36(35)47-25-15-10-4)42-30-20-18-17-19-21-30/h17-21,31-40,42H,7-16,22-28H2,1-6H3/t31?,32?,33?,34-,35+,36?,37?,38?,39+,40-/m0/s1
InChIKeyPSODEURTZOMNOA-LTXBPCSQSA-N
MW741.98 g/mol
LogP7.39
Rot. Bonds27

About [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate

[(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate (PubChem CID 118549098) has the molecular formula C40H68FNO10 and a molecular weight of 741.98 g/mol. Its IUPAC name is [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate
PubChem CID118549098
Molecular FormulaC40H68FNO10
Molecular Weight741.98 g/mol
Exact Mass741.48
IUPAC Name[(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate
SMILESCCCCOCC1O[C@@H](F)C(Nc2ccccc2)C(OCCCC)[C@@H]1O[C@@H]1OC(COCCCC)[C@H](OCCCC)C(OCCCC)C1OC(C)=O
InChIInChI=1S/C40H68FNO10/c1-7-12-22-44-27-31-34(46-24-14-9-3)37(48-26-16-11-5)38(49-29(6)43)40(51-31)52-35-32(28-45-23-13-8-2)50-39(41)33(36(35)47-25-15-10-4)42-30-20-18-17-19-21-30/h17-21,31-40,42H,7-16,22-28H2,1-6H3/t31?,32?,33?,34-,35+,36?,37?,38?,39+,40-/m0/s1
InChIKeyPSODEURTZOMNOA-LTXBPCSQSA-N
XLogP7.39
TPSA112.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.98
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate?
The IUPAC name of [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate (CID 118549098) is [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate.
What is the SMILES notation for [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate?
The canonical SMILES for [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate is CCCCOCC1O[C@@H](F)C(Nc2ccccc2)C(OCCCC)[C@@H]1O[C@@H]1OC(COCCCC)[C@H](OCCCC)C(OCCCC)C1OC(C)=O.
What is the InChIKey of [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate?
The InChIKey is PSODEURTZOMNOA-LTXBPCSQSA-N. The full InChI is InChI=1S/C40H68FNO10/c1-7-12-22-44-27-31-34(46-24-14-9-3)37(48-26-16-11-5)38(49-29(6)43)40(51-31)52-35-32(28-45-23-13-8-2)50-39(41)33(36(35)47-25-15-10-4)42-30-20-18-17-19-21-30/h17-21,31-40,42H,7-16,22-28H2,1-6H3/t31?,32?,33?,34-,35+,36?,37?,38?,39+,40-/m0/s1.
What are the key properties of [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate?
[(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate has a molecular weight of 741.98 g/mol, XLogP of 7.39, 27 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2-[(3S,6S)-5-anilino-4-butoxy-2-(butoxymethyl)-6-fluorooxan-3-yl]oxy-4,5-dibutoxy-6-(butoxymethyl)oxan-3-yl] acetate is sourced from PubChem (CID 118549098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).