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

C27H36FNO10 — CID 70905899

IUPAC(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
SMILESC[C@]1(O[C@H]2OC(CO)[C@@H](O)C(O)C2NCc2ccc(F)cc2)OC(CO)[C@@H](O)[C@H](O)C1OCc1ccccc1
InChIInChI=1S/C27H36FNO10/c1-27(25(24(35)22(33)19(13-31)38-27)36-14-16-5-3-2-4-6-16)39-26-20(23(34)21(32)18(12-30)37-26)29-11-15-7-9-17(28)10-8-15/h2-10,18-26,29-35H,11-14H2,1H3/t18?,19?,20?,21-,22-,23?,24+,25?,26-,27-/m1/s1
InChIKeyMBVXFZAZTRBIQP-ZEDFMGFRSA-N
MW553.58 g/mol
LogP-0.85
Rot. Bonds10

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

(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol (PubChem CID 70905899) has the molecular formula C27H36FNO10 and a molecular weight of 553.58 g/mol. Its IUPAC name is (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol.

Molecular Properties

Compound Name(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
PubChem CID70905899
Molecular FormulaC27H36FNO10
Molecular Weight553.58 g/mol
Exact Mass553.23
IUPAC Name(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol
SMILESC[C@]1(O[C@H]2OC(CO)[C@@H](O)C(O)C2NCc2ccc(F)cc2)OC(CO)[C@@H](O)[C@H](O)C1OCc1ccccc1
InChIInChI=1S/C27H36FNO10/c1-27(25(24(35)22(33)19(13-31)38-27)36-14-16-5-3-2-4-6-16)39-26-20(23(34)21(32)18(12-30)37-26)29-11-15-7-9-17(28)10-8-15/h2-10,18-26,29-35H,11-14H2,1H3/t18?,19?,20?,21-,22-,23?,24+,25?,26-,27-/m1/s1
InChIKeyMBVXFZAZTRBIQP-ZEDFMGFRSA-N
XLogP-0.85
TPSA170.33 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500553.58
LogP ≤ 5-0.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol?
The IUPAC name of (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol (CID 70905899) is (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol.
What is the SMILES notation for (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol?
The canonical SMILES for (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol is C[C@]1(O[C@H]2OC(CO)[C@@H](O)C(O)C2NCc2ccc(F)cc2)OC(CO)[C@@H](O)[C@H](O)C1OCc1ccccc1.
What is the InChIKey of (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol?
The InChIKey is MBVXFZAZTRBIQP-ZEDFMGFRSA-N. The full InChI is InChI=1S/C27H36FNO10/c1-27(25(24(35)22(33)19(13-31)38-27)36-14-16-5-3-2-4-6-16)39-26-20(23(34)21(32)18(12-30)37-26)29-11-15-7-9-17(28)10-8-15/h2-10,18-26,29-35H,11-14H2,1H3/t18?,19?,20?,21-,22-,23?,24+,25?,26-,27-/m1/s1.
What are the key properties of (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol?
(3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol has a molecular weight of 553.58 g/mol, XLogP of -0.85, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-6-[(2R,5S)-3-[(4-fluorophenyl)methylamino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-methyl-5-phenylmethoxyoxane-3,4-diol is sourced from PubChem (CID 70905899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).