(2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C37H46F2N2O14 — CID 169015071

About (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 169015071) has the molecular formula C37H46F2N2O14 and a molecular weight of 780.77 g/mol. Its IUPAC name is (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 169015071
• Molecular Formula: C37H46F2N2O14
• Molecular Weight: 780.77 g/mol
• Exact Mass: 780.29
• IUPAC Name: (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: CC(C)(O)c1ccc([C@@H](Cc2ccc(O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)C(O)[C@H]3O)nc2)c2ccc(C(O)(F)F)c(OC3CC3)c2)cn1
• InChI: InChI=1S/C37H46F2N2O14/c1-36(2,49)26-9-5-19(14-40-26)21(18-4-8-22(37(38,39)50)23(12-18)51-20-6-7-20)11-17-3-10-27(41-13-17)54-34-32(48)30(46)33(25(16-43)53-34)55-35-31(47)29(45)28(44)24(15-42)52-35/h3-5,8-10,12-14,20-21,24-25,28-35,42-50H,6-7,11,15-16H2,1-2H3/t21-,24?,25?,28+,29?,30?,31+,32+,33+,34-,35-/m0/s1
• InChIKey: HEBXTLKNEVYLKA-ILQNUXGHSA-N
• XLogP: -0.34
• TPSA: 254.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.77
LogP ≤ 5	-0.34
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 169015071) is (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)c1ccc([C@@H](Cc2ccc(O[C@@H]3OC(CO)[C@@H](O[C@@H]4OC(CO)[C@@H](O)C(O)[C@H]4O)C(O)[C@H]3O)nc2)c2ccc(C(O)(F)F)c(OC3CC3)c2)cn1.

What is the InChIKey of (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is HEBXTLKNEVYLKA-ILQNUXGHSA-N. The full InChI is InChI=1S/C37H46F2N2O14/c1-36(2,49)26-9-5-19(14-40-26)21(18-4-8-22(37(38,39)50)23(12-18)51-20-6-7-20)11-17-3-10-27(41-13-17)54-34-32(48)30(46)33(25(16-43)53-34)55-35-31(47)29(45)28(44)24(15-42)52-35/h3-5,8-10,12-14,20-21,24-25,28-35,42-50H,6-7,11,15-16H2,1-2H3/t21-,24?,25?,28+,29?,30?,31+,32+,33+,34-,35-/m0/s1.

What are the key properties of (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 780.77 g/mol, XLogP of -0.34, 14 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S)-2-[(3S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-[difluoro(hydroxy)methyl]phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 169015071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).