(3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol

C24H38FNO10 — CID 70912550

IUPAC(3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol
SMILESCCCCOC1C(O)[C@H](O)C(CO)O[C@]1(C)O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1NCc1ccc(F)cc1
InChIInChI=1S/C24H38FNO10/c1-3-4-9-33-22-21(32)19(30)16(12-28)35-24(22,2)36-23-17(20(31)18(29)15(11-27)34-23)26-10-13-5-7-14(25)8-6-13/h5-8,15-23,26-32H,3-4,9-12H2,1-2H3/t15-,16?,17?,18-,19-,20?,21?,22?,23-,24-/m1/s1
InChIKeyDAAQVDKOOXBJHH-VBEWZKNQSA-N
MW519.56 g/mol
LogP-1.25
Rot. Bonds11

About (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol

(3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol (PubChem CID 70912550) has the molecular formula C24H38FNO10 and a molecular weight of 519.56 g/mol. Its IUPAC name is (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol.

Molecular Properties

Compound Name(3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol
PubChem CID70912550
Molecular FormulaC24H38FNO10
Molecular Weight519.56 g/mol
Exact Mass519.25
IUPAC Name(3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol
SMILESCCCCOC1C(O)[C@H](O)C(CO)O[C@]1(C)O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1NCc1ccc(F)cc1
InChIInChI=1S/C24H38FNO10/c1-3-4-9-33-22-21(32)19(30)16(12-28)35-24(22,2)36-23-17(20(31)18(29)15(11-27)34-23)26-10-13-5-7-14(25)8-6-13/h5-8,15-23,26-32H,3-4,9-12H2,1-2H3/t15-,16?,17?,18-,19-,20?,21?,22?,23-,24-/m1/s1
InChIKeyDAAQVDKOOXBJHH-VBEWZKNQSA-N
XLogP-1.25
TPSA170.33 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500519.56
LogP ≤ 5-1.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The IUPAC name of (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol (CID 70912550) is (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol.
What is the SMILES notation for (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The canonical SMILES for (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol is CCCCOC1C(O)[C@H](O)C(CO)O[C@]1(C)O[C@H]1O[C@H](CO)[C@@H](O)C(O)C1NCc1ccc(F)cc1.
What is the InChIKey of (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
The InChIKey is DAAQVDKOOXBJHH-VBEWZKNQSA-N. The full InChI is InChI=1S/C24H38FNO10/c1-3-4-9-33-22-21(32)19(30)16(12-28)35-24(22,2)36-23-17(20(31)18(29)15(11-27)34-23)26-10-13-5-7-14(25)8-6-13/h5-8,15-23,26-32H,3-4,9-12H2,1-2H3/t15-,16?,17?,18-,19-,20?,21?,22?,23-,24-/m1/s1.
What are the key properties of (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol?
(3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol has a molecular weight of 519.56 g/mol, XLogP of -1.25, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-5-butoxy-6-[(2R,5S,6R)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,4-diol is sourced from PubChem (CID 70912550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).